4-(2-methylpyrrolidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 357506
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(NCc1ccncc1)c1ccc(C(=O)N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1C(=O)c1ccc(cc1)S(=O)(=O)NCc1ccncc1
• InChI: InChI=1S/C18H21N3O3S/c1-14-3-2-12-21(14)18(22)16-4-6-17(7-5-16)25(23,24)20-13-15-8-10-19-11-9-15/h4-11,14,20H,2-3,12-13H2,1H3
• InChIKey: RJVCSKSSQPTLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyrrolidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-methylpyrrolidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
• 别名: 4-[(2-methyl-1-pyrrolidinyl)carbonyl]-N-(4-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.876648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3207028
• LogD (pH = 7.4): 1.4272206
• Log P: 1.4301182
• 摩尔折射率: 96.3999 cm^3
• 极化性: 37.46184 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.25
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4