4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 397524
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cnccc2)C2CCCCCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2S/c1-22-27(25,26)21-12-10-18(11-13-21)16-24(17-19-7-6-14-23-15-19)20-8-4-2-3-5-9-20/h6-7,10-15,20,22H,2-5,8-9,16-17H2,1H3
• InChIKey: JRIMJOUDDJLXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.197256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3678863
• LogD (pH = 7.4): 2.019638
• Log P: 3.2743177
• 摩尔折射率: 109.7262 cm^3
• 极化性: 43.500336 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.81
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6