1-benzoyl-4-methylpiperidine-4-carboxylic acid

• ChemBase ID: 62413
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)(C)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-14(13(17)18)7-9-15(10-8-14)12(16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,18)
• InChIKey: JKGLTCBDQLNFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-methylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-4-methylpiperidine-4-carboxylic acid
• Synonyms: 1-Benzoyl-4-methyl-piperidine-4-carboxylic acid; 1-benzoyl-4-methylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD17977034
• PubChem SID: 162028152
• PubChem CID: 20095406

CALCULATED PROPERTIES

• Acid pKa: 4.168391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55169207
• LogD (pH = 7.4): -1.1543671
• Log P: 1.9003632
• Molar Refractivity: 67.8127 cm^3
• Polarizability: 25.849224 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.802

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%