N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 838595
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C28H27N3O2/c32-27(23-10-8-22(9-11-23)21-6-2-1-3-7-21)30-18-20-5-4-16-31(19-20)28(33)25-12-13-26-24(17-25)14-15-29-26/h1-3,6-15,17,20,29H,4-5,16,18-19H2,(H,30,32)
• InChIKey: AEFZIMPUKWTKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(1H-indol-5-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.87446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4035816
• LogD (pH = 7.4): 4.403582
• Log P: 4.403582
• Molar Refractivity: 131.3678 cm^3
• Polarizability: 52.13757 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.14
• LOG S: -6.64
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5