4-[(2-methyl-5-oxo-4-phenylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 440149
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: S(=O)(=O)(N1CC(=O)N(CC1C)c1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1CN(C(=O)CN1S(=O)(=O)c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H18N2O5S/c1-13-11-19(15-5-3-2-4-6-15)17(21)12-20(13)26(24,25)16-9-7-14(8-10-16)18(22)23/h2-10,13H,11-12H2,1H3,(H,22,23)
• InChIKey: ZKGYGJOWPYQVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-5-oxo-4-phenylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 4-(2-methyl-5-oxo-4-phenylpiperazin-1-ylsulfonyl)benzoic acid
• 别名: 4-[(2-methyl-5-oxo-4-phenyl-1-piperazinyl)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5319169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2553568
• LogD (pH = 7.4): -1.6599941
• Log P: 1.705613
• 摩尔折射率: 95.1931 cm^3
• 极化性: 37.257824 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3