2-[(1-benzylpiperidin-4-yl)carbamoyl]benzoic acid

• ChemBase ID: 23595
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(c1c(C(=O)O)cccc1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)21-16-10-12-22(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,21,23)(H,24,25)
• InChIKey: JFEINSDICLRSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)carbamoyl]benzoic acid
• Synonyms: 2-{[(1-Benzyl-4-piperidinyl)amino]-carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD09417665
• PubChem SID: 160986902
• PubChem CID: 17176476

CALCULATED PROPERTIES

• Acid pKa: 3.6160922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2767381
• LogD (pH = 7.4): -0.29388538
• Log P: -0.2741653
• Molar Refractivity: 97.353 cm^3
• Polarizability: 36.92343 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false