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

• ChemBase ID: 11629
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(c2ccc(NC(=O)CCC(=O)O)cc2)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCCC1)CCC(=O)O
• InChI: InChI=1S/C15H20N2O3/c18-14(8-9-15(19)20)16-12-4-6-13(7-5-12)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2,(H,16,18)(H,19,20)
• InChIKey: LUUNYEARQACGDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436086-97-4
• MDL Number: MFCD03446303
• PubChem SID: 160974936
• PubChem CID: 795860

CALCULATED PROPERTIES

• Acid pKa: 4.1167216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48675984
• LogD (pH = 7.4): -1.0557656
• Log P: 0.71548116
• Molar Refractivity: 78.3849 cm^3
• Polarizability: 29.036774 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