4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide

• ChemBase编号: 837989
• 分子式: C12H16ClN3O4S
• 平均质量: 333.79114
• 单一同位素质量: 333.05500469
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2cc(c(cc2)O)Cl)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C12H16ClN3O4S/c13-10-7-9(1-2-11(10)17)8-12(18)15-3-5-16(6-4-15)21(14,19)20/h1-2,7,17H,3-6,8H2,(H2,14,19,20)
• InChIKey: BKZFLOYUTZIZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide
• 别名: 4-[(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.933112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3367067
• LogD (pH = 7.4): -0.44585097
• Log P: -0.33511868
• 摩尔折射率: 78.4639 cm^3
• 极化性: 31.334272 Å^3
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.59
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 2