N-cyclohexyl-4-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 466373
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C24H31N3O/c28-24(21-10-8-20(9-11-21)22-5-4-14-26-17-22)27(23-6-2-1-3-7-23)18-19-12-15-25-16-13-19/h8-13,15-16,22-23,26H,1-7,14,17-18H2
• InChIKey: JSRLXUUPGUXWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-cyclohexyl-4-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-cyclohexyl-4-piperidin-3-yl-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43242735
• LogD (pH = 7.4): 1.2528876
• Log P: 3.760328
• 摩尔折射率: 113.7437 cm^3
• 极化性: 43.95744 Å^3
• 极化表面积: 45.23 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: 3.11
• LOG S: -3.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5