3-(3-hydroxyphenyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 677763
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(O)ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C18H20N2O5S/c1-19-5-7-20(8-6-19)26(24,25)17-11-14(9-15(12-17)18(22)23)13-3-2-4-16(21)10-13/h2-4,9-12,21H,5-8H2,1H3,(H,22,23)
• InChIKey: DUQNUMUOLTXAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 3-(3-hydroxyphenyl)-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• 别名: 3'-hydroxy-5-[(4-methylpiperazin-1-yl)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5744364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43633687
• LogD (pH = 7.4): -1.3989178
• Log P: -0.37476817
• 摩尔折射率: 98.4327 cm^3
• 极化性: 39.48855 Å^3
• 极化表面积: 98.15 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: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.73
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3