4-phenyl-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 515543
• Molecular Formular: C28H26N2O2
• Molecular Mass: 422.51824
• Monoisotopic Mass: 422.19942808
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C28H26N2O2/c31-27(18-13-22-8-3-1-4-9-22)30-19-7-10-23(21-30)20-29-28(32)26-16-14-25(15-17-26)24-11-5-2-6-12-24/h1-6,8-9,11-12,14-17,23H,7,10,19-21H2,(H,29,32)
• InChIKey: XXIHEUVEHWRUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-phenyl-N-{[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(3-phenyl-2-propynoyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.826195
• LogD (pH = 7.4): 4.826195
• Log P: 4.826195
• Molar Refractivity: 125.4154 cm^3
• Polarizability: 49.701984 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.49
• LOG S: -7.93
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6