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Introduction to 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9)

1-Benzyl-3,3-dimethylpiperidin-4-one, identified by the Chemical Abstracts Service Number (CAS No.) 173186-91-9, is a significant compound in the realm of pharmaceutical chemistry and organic synthesis. This heterocyclic ketone features a piperidine core substituted with a benzyl group and two methyl groups at the 3-position, making it a versatile intermediate in the development of various bioactive molecules. The unique structural attributes of this compound contribute to its utility in medicinal chemistry, particularly in the design and synthesis of pharmacophores targeting neurological and inflammatory disorders.

The molecular structure of 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) consists of a six-membered nitrogen-containing ring fused with a carbonyl group at the 4-position and a benzyl moiety at the 1-position. The presence of two methyl groups at the 3-position enhances the steric hindrance around the nitrogen atom, influencing its electronic properties and reactivity. This structural motif is particularly appealing in drug design due to its ability to interact with biological targets through hydrogen bonding, hydrophobic interactions, and π-stacking effects.

In recent years, 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) has garnered attention as a key intermediate in the synthesis of small-molecule inhibitors for neurological diseases. Studies have demonstrated its potential in modulating neurotransmitter receptors, such as NMDA (N-methyl-D-aspartate) and GABA (gamma-aminobutyric acid) receptors, which are implicated in conditions like epilepsy, depression, and cognitive disorders. The benzyl group provides a suitable scaffold for further functionalization, allowing chemists to explore derivatives with enhanced pharmacological properties.

Moreover, the compound has been investigated for its role in anti-inflammatory applications. Research indicates that derivatives of 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) can inhibit key enzymes involved in the inflammatory cascade, such as COX (cyclooxygenase) and LOX (lipoxygenase). These enzymes are pivotal in producing pro-inflammatory mediators like prostaglandins and leukotrienes. By targeting these pathways, compounds derived from this scaffold offer promising leads for developing novel anti-inflammatory agents.

The synthesis of 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) typically involves multi-step organic reactions starting from readily available precursors. One common synthetic route includes the condensation of benzaldehyde with ethyl acetoacetate under basic conditions to form an intermediate enamine, which is subsequently cyclized to yield the piperidine ring. Further alkylation and oxidation steps introduce the dimethyl substitution at the 3-position and the carbonyl group at the 4-position.

In academic research, 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) has been employed as a building block for more complex heterocyclic systems. For instance, researchers have explored its use in constructing tetrahydroisoquinoline derivatives, which are known for their pharmacological activity against various diseases. The benzyl group serves as a handle for further modifications via cross-coupling reactions such as Suzuki-Miyaura coupling or Buchwald-Hartwig coupling, enabling the introduction of aryl or heteroaryl groups into the molecule.

The pharmacokinetic profile of compounds derived from 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) is another area of active investigation. Structural modifications can significantly influence solubility, metabolic stability, and bioavailability—critical factors determining drug efficacy and safety. Computational modeling techniques have been increasingly utilized to predict how changes in the molecular structure will affect these properties before experimental validation.

Recent advances in drug discovery have highlighted the importance of diversity-oriented synthesis (DOS), where libraries of structurally diverse compounds are generated to explore new chemical space. 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) fits well within this paradigm due to its flexibility as a scaffold for generating novel analogs through iterative functionalization.

Industrial applications of 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) extend beyond academic research into pharmaceutical development pipelines. Contract research organizations (CROs) and pharmaceutical companies frequently utilize this compound as part of custom synthesis projects aimed at developing novel drug candidates for preclinical testing. Its accessibility through established synthetic routes makes it an attractive choice for both small-scale academic investigations and large-scale industrial processes.

The role of computational chemistry in optimizing derivatives of 1-Benzyl-3,3-dimethylpiperidin-4-one (CAS No. 173186-91-9) cannot be overstated. High-throughput virtual screening (HTVS) allows researchers to rapidly evaluate thousands of potential analogs based on predicted binding affinities to biological targets using molecular docking simulations. This approach accelerates hit identification and lead optimization processes significantly compared to traditional trial-and-error methods.

In conclusion,1-Benzyl - 33 - dimethyl piperidin - 44 - one( CAS NO . 113186 - 19 - 99 ) remains an important intermediate with broad utility across medicinal chemistry , organic synthesis , an d drug discovery . Its unique structural features make it suitable f or designing molecules targeting neurological an d inflammatory disorders . As research continues t o uncover new therapeutic applications , t he significance o f this compoun d i s likely t o grow further . p >

• 14487-99-1(3-acetyl-1-benzyl-piperidin-4-one)
• 23504-21-4(4-Piperidinone, 5-methyl-3-(2-oxopropyl)-1-(phenylmethyl)-)
• 344256-56-0(4-Piperidinone, 1-(phenylmethyl)-3-propyl-)
• 373604-07-0(4-Piperidinone, 3-(1-methylethyl)-1-(phenylmethyl)-)
• 59009-70-0(3,7-Dibenzyl-3,7-diazabicyclo3.3.1nonan-9-one)
• 324769-03-1((3S,5R)-1-Benzyl-3,5-dimethylpiperidin-4-one)
• 34737-89-8(1-benzyl-3-methylpiperidin-4-one)
• 58324-92-8(3-Benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one)
• 500170-23-0(4-Piperidinone, 3-[[bis(phenylmethyl)amino]methyl]-1-(phenylmethyl)-,(3S)-)
• 5648-17-9(3,7-dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one)