4-{[3-(piperidine-1-carbonyl)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 32220
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)CCCC(=O)O)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)CCCC(=O)O
• InChI: InChI=1S/C17H22N2O4/c20-15(8-5-9-16(21)22)18-14-7-4-6-13(12-14)17(23)19-10-2-1-3-11-19/h4,6-7,12H,1-3,5,8-11H2,(H,18,20)(H,21,22)
• InChIKey: YPPGHBRXQABXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(piperidine-1-carbonyl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[3-(piperidine-1-carbonyl)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-Oxo-5-[3-(1-piperidinylcarbonyl)anilino]-pentanoic acid

Database IDs

• MDL Number: MFCD11226490
• PubChem SID: 160995527
• PubChem CID: 25049812

CALCULATED PROPERTIES

• Acid pKa: 3.9144835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.036957547
• LogD (pH = 7.4): -1.577329
• Log P: 1.6287462
• Molar Refractivity: 87.4291 cm^3
• Polarizability: 32.59821 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false