N-[(3-methylpyridin-2-yl)methyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 604050
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCc1ncccc1C)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncccc1C)N1CCNCC1
• InChI: InChI=1S/C18H22N4O3S/c1-14-4-3-7-20-17(14)13-21-26(24,25)16-6-2-5-15(12-16)18(23)22-10-8-19-9-11-22/h2-7,12,19,21H,8-11,13H2,1H3
• InChIKey: WVSWFZMXEWWLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
• 别名: N-[(3-methylpyridin-2-yl)methyl]-3-(piperazin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.86593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6619064
• LogD (pH = 7.4): 0.10484739
• Log P: 0.6667107
• 摩尔折射率: 99.7145 cm^3
• 极化性: 38.916893 Å^3
• 极化表面积: 91.4 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -1.74
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4