1-benzoyl-3-methylpiperidine-3-carboxylic acid

• ChemBase ID: 271926
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2ccccc2)CC(C(=O)O)(CCC1)C
• Canonical SMILES: OC(=O)C1(C)CCCN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-14(13(17)18)8-5-9-15(10-14)12(16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,17,18)
• InChIKey: PFWPNYSMOFPUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-methylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-3-methylpiperidine-3-carboxylic acid
• Synonyms: 1-benzoyl-3-methylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19022291
• PubChem SID: 164327836
• PubChem CID: 54592655

CALCULATED PROPERTIES

• Acid pKa: 4.216404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7530531
• LogD (pH = 7.4): -0.9659882
• Log P: 2.0562706
• Molar Refractivity: 67.6587 cm^3
• Polarizability: 25.849216 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%