4-methyl-3-(3-oxo-4-phenylpiperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 324700
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCN(C(=O)C1)c1ccccc1)S(=O)(=O)N
• InChI: InChI=1S/C18H19N3O4S/c1-13-7-8-15(26(19,24)25)11-16(13)18(23)20-9-10-21(17(22)12-20)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,24,25)
• InChIKey: OINBSUPWZQSPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(3-oxo-4-phenylpiperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-(3-oxo-4-phenylpiperazine-1-carbonyl)benzenesulfonamide
• 别名: 4-methyl-3-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.188039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9955088
• LogD (pH = 7.4): 0.99489045
• Log P: 0.9955167
• 摩尔折射率: 97.6377 cm^3
• 极化性: 37.672935 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: 0.13
• LOG S: -3.34
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 3