N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 502799
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C(=O)(N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C24H26N4O2/c29-23(13-22-15-25-17-27-22)28-12-4-5-18(16-28)14-26-24(30)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11,15,17-18H,4-5,12-14,16H2,(H,25,27)(H,26,30)
• InChIKey: DYALEYXOSUNWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.993494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8355526
• LogD (pH = 7.4): 2.5155764
• Log P: 2.5523655
• 摩尔折射率: 116.9155 cm^3
• 极化性: 45.73287 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.9
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6