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

• ChemBase编号: 487232
• 分子式: C21H22FN3O2S
• 平均质量: 399.4816832
• 单一同位素质量: 399.14167618
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ccc(F)cc2)Cc2ccncc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H22FN3O2S/c1-23-28(26,27)21-8-4-18(5-9-21)15-25(16-19-10-12-24-13-11-19)14-17-2-6-20(22)7-3-17/h2-13,23H,14-16H2,1H3
• InChIKey: GLXBMDNAOCCMJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2571605
• LogD (pH = 7.4): 2.8342612
• Log P: 3.1183252
• 摩尔折射率: 108.94 cm^3
• 极化性: 42.424267 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7