3-{1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 448494
• 分子式: C20H18F3NO3
• 平均质量: 377.3570296
• 单一同位素质量: 377.1238781
• SMILES: N1(C(=O)Cc2cc(c(c(c2)F)F)F)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C20H18F3NO3/c21-16-7-12(8-17(22)19(16)23)9-18(25)24-6-2-5-15(11-24)13-3-1-4-14(10-13)20(26)27/h1,3-4,7-8,10,15H,2,5-6,9,11H2,(H,26,27)
• InChIKey: KGWHIUCMQLYDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(3,4,5-trifluorophenyl)acetyl]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): 2.216038
• LogD (pH = 7.4): 0.55112916
• Log P: 3.6862352
• 摩尔折射率: 93.5952 cm^3
• 极化性: 34.77094 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.1
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4