N-cycloheptyl-2-(1H-imidazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 822363
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-12-6-5-11-20(21)22-25-14-15-26-22)27(17-18-8-7-13-24-16-18)19-9-3-1-2-4-10-19/h5-8,11-16,19H,1-4,9-10,17H2,(H,25,26)
• InChIKey: HGIBOGNPLVBKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-(1H-imidazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-cycloheptyl-2-(1H-imidazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-cycloheptyl-2-(1H-imidazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.354017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2904437
• LogD (pH = 7.4): 3.90824
• Log P: 3.9281783
• 摩尔折射率: 121.0571 cm^3
• 极化性: 42.953766 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.9
• LOG S: -3.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5