4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 628050
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(N(CC2)C)CO)cc1)N
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H19N3O4S/c1-15-6-7-16(8-11(15)9-17)13(18)10-2-4-12(5-3-10)21(14,19)20/h2-5,11,17H,6-9H2,1H3,(H2,14,19,20)
• InChIKey: ZHPFYOQCDLASLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.066421
• LogD (pH = 7.4): -0.97533226
• Log P: -0.9059464
• 摩尔折射率: 79.1003 cm^3
• 极化性: 30.979742 Å^3
• 极化表面积: 103.94 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.85
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3