4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 579324
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H22N4O3S/c1-13-11-16(12-14(2)20-13)21-7-9-22(10-8-21)18(23)15-3-5-17(6-4-15)26(19,24)25/h3-6,11-12H,7-10H2,1-2H3,(H2,19,24,25)
• InChIKey: AOOFOXVIAVTBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.031956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2508407
• LogD (pH = 7.4): -0.9525958
• Log P: 0.30559483
• 摩尔折射率: 100.6624 cm^3
• 极化性: 38.46537 Å^3
• 极化表面积: 96.6 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.35
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3