3-(piperazine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 454343
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCNCC2)ccc1)NCCc1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccncc1)N1CCNCC1
• InChI: InChI=1S/C18H22N4O3S/c23-18(22-12-10-20-11-13-22)16-2-1-3-17(14-16)26(24,25)21-9-6-15-4-7-19-8-5-15/h1-5,7-8,14,20-21H,6,9-13H2
• InChIKey: QDRGBVHTGAZHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperazine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(piperazine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzenesulfonamide
• 别名: 3-(piperazin-1-ylcarbonyl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.884246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0295565
• LogD (pH = 7.4): -0.20233957
• Log P: 0.3604786
• 摩尔折射率: 99.9505 cm^3
• 极化性: 38.99259 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.69
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5