3-(2,3-dimethylphenyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 765622
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(c1cc(c2c(c(ccc2)C)C)cc(C(=O)O)c1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C20H24N2O4S/c1-14-5-4-6-19(15(14)2)16-11-17(20(23)24)13-18(12-16)27(25,26)22-9-7-21(3)8-10-22/h4-6,11-13H,7-10H2,1-3H3,(H,23,24)
• InChIKey: VZAWVHMLLAXCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylphenyl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 3-(2,3-dimethylphenyl)-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• 别名: 2',3'-dimethyl-5-[(4-methylpiperazin-1-yl)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.574746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8934122
• LogD (pH = 7.4): -0.06658109
• Log P: 0.95469135
• 摩尔折射率: 106.5342 cm^3
• 极化性: 42.399044 Å^3
• 极化表面积: 77.92 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: 4.44
• LOG S: -5.82
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3