N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 512450
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: N1(C(=O)CCc2occc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCc1ccco1
• InChI: InChI=1S/C26H28N2O3/c29-25(15-14-24-9-5-17-31-24)28-16-4-6-20(19-28)18-27-26(30)23-12-10-22(11-13-23)21-7-2-1-3-8-21/h1-3,5,7-13,17,20H,4,6,14-16,18-19H2,(H,27,30)
• InChIKey: SUEVWOXCEOMJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[3-(2-furyl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6338928
• LogD (pH = 7.4): 3.633893
• Log P: 3.6338933
• Molar Refractivity: 121.4786 cm^3
• Polarizability: 47.62835 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -6.18
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7