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

• ChemBase ID: 688881
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: C(=O)(c1[nH]cnc1)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C23H24N4O2/c28-22(20-10-8-19(9-11-20)18-6-2-1-3-7-18)25-13-17-5-4-12-27(15-17)23(29)21-14-24-16-26-21/h1-3,6-11,14,16-17H,4-5,12-13,15H2,(H,24,26)(H,25,28)
• InChIKey: XJRIZJIJRFYEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(3H-imidazole-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(1H-imidazol-5-ylcarbonyl)piperidin-3-yl]methyl}biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.449072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9624829
• LogD (pH = 7.4): 2.1004126
• Log P: 2.106351
• Molar Refractivity: 113.1136 cm^3
• Polarizability: 43.676823 Å^3
• Polar Surface Area: 78.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.75
• Polar Surface Area: 78.09 Å^2