3-{[4-(4-methylpiperidin-1-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 271601
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(c2ccc(NC(=O)CCC(=O)O)cc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-12-8-10-18(11-9-12)14-4-2-13(3-5-14)17-15(19)6-7-16(20)21/h2-5,12H,6-11H2,1H3,(H,17,19)(H,20,21)
• InChIKey: CAELGZAYBICNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-methylpiperidin-1-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(4-methylpiperidin-1-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: 3-{[4-(4-methylpiperidin-1-yl)phenyl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD11891321
• PubChem SID: 164327511
• PubChem CID: 4327964

CALCULATED PROPERTIES

• Acid pKa: 4.113657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78291
• LogD (pH = 7.4): -0.76967585
• Log P: 1.0210978
• Molar Refractivity: 82.9335 cm^3
• Polarizability: 30.873106 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%