3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 770018
• 分子式: C19H16F3NO3
• 平均质量: 363.3304496
• 单一同位素质量: 363.10822804
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(c(c(cc1)F)F)F
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H16F3NO3/c20-15-7-6-14(16(21)17(15)22)18(24)23-8-2-5-13(10-23)11-3-1-4-12(9-11)19(25)26/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,25,26)
• InChIKey: QTDQDORKQGXMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(2,3,4-trifluorobenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2358725
• LogD (pH = 7.4): 0.57096374
• Log P: 3.70607
• 摩尔折射率: 89.5438 cm^3
• 极化性: 32.755646 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3