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

• ChemBase编号: 676063
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2ccc(cc2)C2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H26N4O/c1-17-25-13-14-27(17)22-10-4-18(5-11-22)15-26-23(28)20-8-6-19(7-9-20)21-3-2-12-24-16-21/h4-11,13-14,21,24H,2-3,12,15-16H2,1H3,(H,26,28)
• InChIKey: MIHGCEJHYBDPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-4-(piperidin-3-yl)benzamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.16393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3292782
• LogD (pH = 7.4): 0.20015557
• Log P: 2.841283
• 摩尔折射率: 122.3788 cm^3
• 极化性: 43.39086 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.74
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5