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

• ChemBase编号: 511000
• 分子式: C17H16FN3O4S
• 平均质量: 377.3900432
• 单一同位素质量: 377.08455523
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCN(C(=O)C1)c1ccccc1)S(=O)(=O)N
• InChI: InChI=1S/C17H16FN3O4S/c18-15-7-6-13(26(19,24)25)10-14(15)17(23)20-8-9-21(16(22)11-20)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,19,24,25)
• InChIKey: ZCZUUJHJVVQGPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.548906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6247629
• LogD (pH = 7.4): 0.6220772
• Log P: 0.6247973
• 摩尔折射率: 92.8129 cm^3
• 极化性: 35.66067 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: -0.44
• LOG S: -2.89
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 3