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

• ChemBase编号: 673305
• 分子式: C18H18F2N2O4S
• 平均质量: 396.4083264
• 单一同位素质量: 396.09553451
• SMILES: S(=O)(=O)(c1cc(c2c(c(F)ccc2)F)cc(C(=O)O)c1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C18H18F2N2O4S/c1-21-5-7-22(8-6-21)27(25,26)14-10-12(9-13(11-14)18(23)24)15-3-2-4-16(19)17(15)20/h2-4,9-11H,5-8H2,1H3,(H,23,24)
• InChIKey: NKVKUEDQACSHQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5598304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1487597
• LogD (pH = 7.4): -0.81440645
• Log P: 0.21244419
• 摩尔折射率: 96.8846 cm^3
• 极化性: 38.28825 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: 3.96
• LOG S: -5.47
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3