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

• ChemBase编号: 688881
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(3H-imidazole-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-{[1-(1H-imidazol-5-ylcarbonyl)piperidin-3-yl]methyl}biphenyl-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.449072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9624829
• LogD (pH = 7.4): 2.1004126
• Log P: 2.106351
• 摩尔折射率: 113.1136 cm^3
• 极化性: 43.676823 Å^3
• 极化表面积: 78.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.75
• 极化表面积: 78.09 Å^2