N-(benzylsulfamoyl)-N-(pyridin-2-ylmethyl)cyclohexanamine

• ChemBase编号: 589824
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(N(Cc1ncccc1)C1CCCCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N(C1CCCCC1)Cc1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c23-25(24,21-15-17-9-3-1-4-10-17)22(19-12-5-2-6-13-19)16-18-11-7-8-14-20-18/h1,3-4,7-11,14,19,21H,2,5-6,12-13,15-16H2
• InChIKey: XKOVMKQBERKBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(benzylsulfamoyl)-N-(pyridin-2-ylmethyl)cyclohexanamine
• IUPAC传统名: N-(benzylsulfamoyl)-N-(pyridin-2-ylmethyl)cyclohexanamine
• 别名: N'-benzyl-N-cyclohexyl-N-(pyridin-2-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.48907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7750864
• LogD (pH = 7.4): 2.7912133
• Log P: 2.7917404
• 摩尔折射率: 99.092 cm^3
• 极化性: 39.856647 Å^3
• 极化表面积: 62.3 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: 2.95
• LOG S: -3.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5