N-methyl-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 448204
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(c1ccc(CN(C(c2cnccc2)C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C16H21N3O2S/c1-13(15-5-4-10-18-11-15)19(3)12-14-6-8-16(9-7-14)22(20,21)17-2/h4-11,13,17H,12H2,1-3H3
• InChIKey: DIIXQGGPJIUTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzenesulfonamide
• 别名: N-methyl-4-{[methyl(1-pyridin-3-ylethyl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6764165
• LogD (pH = 7.4): 1.0683563
• Log P: 1.6677251
• 摩尔折射率: 88.5298 cm^3
• 极化性: 35.01874 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -0.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5