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

• ChemBase编号: 466168
• 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(ccc(c2)F)F)cc(C(=O)O)c1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cc(F)ccc1F)C(=O)O
• InChI: InChI=1S/C18H18F2N2O4S/c1-21-4-6-22(7-5-21)27(25,26)15-9-12(8-13(10-15)18(23)24)16-11-14(19)2-3-17(16)20/h2-3,8-11H,4-7H2,1H3,(H,23,24)
• InChIKey: XNPPTIAGBZTHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5598454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14885548
• LogD (pH = 7.4): -0.8144191
• Log P: 0.21256617
• 摩尔折射率: 96.8846 cm^3
• 极化性: 38.29109 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: 4.11
• LOG S: -5.6
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3