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

• ChemBase编号: 654217
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(C#N)cccc1)N1CCN(CC1)C
• Canonical SMILES: N#Cc1ccccc1c1cc(cc(c1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H19N3O4S/c1-21-6-8-22(9-7-21)27(25,26)17-11-15(10-16(12-17)19(23)24)18-5-3-2-4-14(18)13-20/h2-5,10-12H,6-9H2,1H3,(H,23,24)
• InChIKey: LNUZENBCGJZSOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5679333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2779389
• LogD (pH = 7.4): -1.2404324
• Log P: -0.21530667
• 摩尔折射率: 102.1734 cm^3
• 极化性: 40.712994 Å^3
• 极化表面积: 101.71 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: 1
• Log P: 2.77
• LOG S: -4.64
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 3