2-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 372544
• 分子式: C16H17N3O4S2
• 平均质量: 379.45388
• 单一同位素质量: 379.06604804
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C16H17N3O4S2/c1-11-2-4-12(5-3-11)19-8-7-18(10-14(19)20)16(21)15-13(6-9-24-15)25(17,22)23/h2-6,9H,7-8,10H2,1H3,(H2,17,22,23)
• InChIKey: IKLSDOHJOOZIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.987877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.908273
• LogD (pH = 7.4): 0.89860016
• Log P: 0.9083981
• 摩尔折射率: 94.5276 cm^3
• 极化性: 36.44236 Å^3
• 极化表面积: 100.78 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: 0.05
• LOG S: -3.32
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 3