4-{[2-(piperidin-1-yl)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 11515
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(c2c(NC(=O)CCCC(=O)O)cccc2)CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1N1CCCCC1)CCCC(=O)O
• InChI: InChI=1S/C16H22N2O3/c19-15(9-6-10-16(20)21)17-13-7-2-3-8-14(13)18-11-4-1-5-12-18/h2-3,7-8H,1,4-6,9-12H2,(H,17,19)(H,20,21)
• InChIKey: AMQIUZXLKVSGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(piperidin-1-yl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[2-(piperidin-1-yl)phenyl]carbamoyl}butanoic acid
• Synonyms: 4-(2-Piperidin-1-yl-phenylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 436088-56-1
• MDL Number: MFCD03043315
• PubChem SID: 160974822
• PubChem CID: 821966

CALCULATED PROPERTIES

• Acid pKa: 3.8675377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0019648
• LogD (pH = 7.4): -0.65997857
• Log P: 1.7417423
• Molar Refractivity: 82.9859 cm^3
• Polarizability: 30.874786 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false