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

• ChemBase编号: 601650
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)OC)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H22N2O5S/c1-20-7-9-21(10-8-20)27(24,25)18-12-15(11-16(13-18)19(22)23)14-3-5-17(26-2)6-4-14/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)
• InChIKey: FJIYNPMAGIIQLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5761847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29085174
• LogD (pH = 7.4): -1.250456
• Log P: -0.22982167
• 摩尔折射率: 102.915 cm^3
• 极化性: 41.39491 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.89
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4