4-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 730943
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H23N3O4S/c1-11(2)10-18-8-9-19(12(3)15(18)20)16(21)13-4-6-14(7-5-13)24(17,22)23/h4-7,11-12H,8-10H2,1-3H3,(H2,17,22,23)
• InChIKey: KCOJIOIOHCSSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
• 别名: 4-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.939705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6371903
• LogD (pH = 7.4): 0.63609564
• Log P: 0.6372043
• 摩尔折射率: 91.057 cm^3
• 极化性: 35.555233 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.08
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 3