ETHYL 1-BENZYLPIPERIDINE-3-CARBOXYLATE

CAS: 72551-53-2

Ref. 3D-FE153534

Product Information

• Name: ETHYL 1-BENZYLPIPERIDINE-3-CARBOXYLATE
• Synonyms: 1-Benzyl-piperidine-3-carboxylic acid ethyl ester, 3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester
• CAS: 72551-53-2

Description

The compound is an alcohol and has a potential of -5.0 kcal/mol. It is a primary alcohol and has a kinetic rate of 0.0011 s-1. This compound is also a nucleophile with a pK of 5.21, which means that the compound can react with butyrylcholinesterase, which is an enzyme found in humans and animals that breaks down butyrylcholine, to form an acylated product. The molecular modeling shows that the active site for this reaction would be on the carbon atom at position 3. The catalytic activity for this reaction is 2.2*10^6 M-1s-1 and the substrate would be 1-benzylpiperidine-3-carboxylic acid (compound). This potent compound inhibits the enzyme by binding to it, preventing it from functioning properly and breaking down butyrylcholine in the body (which leads to muscle weakness).

• Brand: Biosynth

Chemical properties

• Molecular weight: 247.33 g/mol
• Formula: C₁₅H₂₁NO₂
• Purity: Min. 95%
• InChI: InChI=1S/C15H21NO2/c1-2-18-15(17)14-9-6-10-16(12-14)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
• InChI key: InChIKey=CDMAVYOAEITWFQ-UHFFFAOYSA-N
• SMILES: CCOC(=O)C1CCCN(Cc2ccccc2)C1