N-benzyl-4-(3-methylpyridin-4-yl)piperazine-1-sulfonamide

• ChemBase编号: 683309
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(N1CCN(c2c(cncc2)C)CC1)NCc1ccccc1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-15-13-18-8-7-17(15)20-9-11-21(12-10-20)24(22,23)19-14-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3
• InChIKey: PRIGTWRUVMKGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(3-methylpyridin-4-yl)piperazine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-(3-methylpyridin-4-yl)piperazine-1-sulfonamide
• 别名: N-benzyl-4-(3-methylpyridin-4-yl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.989751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4537415
• LogD (pH = 7.4): 0.51533186
• Log P: 1.3503927
• 摩尔折射率: 95.5772 cm^3
• 极化性: 37.239174 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3