2-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid

• ChemBase编号: 234587
• 分子式: C19H17F3N2O5S
• 平均质量: 442.4088896
• 单一同位素质量: 442.08102731
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(C(=O)O)cccc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O5S/c20-19(21,22)13-4-3-5-14(12-13)30(28,29)24-10-8-23(9-11-24)17(25)15-6-1-2-7-16(15)18(26)27/h1-7,12H,8-11H2,(H,26,27)
• InChIKey: LGOWMXLXKNCIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid
• IUPAC传统名: 2-{4-[3-(trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid
• 别名: 2-[(4-{[3-(trifluoromethyl)phenyl]sulfonyl}piperazin-1-yl)carbonyl]benzoic acid

登记号

• MDL号: MFCD05263577
• PubChem SID: 164290497
• PubChem CID: 2119257

理论计算性质

• Acid pKa: 3.6561272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64902854
• LogD (pH = 7.4): -0.83238506
• Log P: 2.4902484
• 摩尔折射率: 102.231 cm^3
• 极化性: 38.322083 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.34

产品相关信息

• 纯度: 95%