2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-phenylacetic acid

• ChemBase编号: 561714
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: C(c1cc(C2(CCN(C(C(=O)O)c3ccccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-8-4-7-15(13-16)19(27)9-11-24(12-10-19)17(18(25)26)14-5-2-1-3-6-14/h1-8,13,17,27H,9-12H2,(H,25,26)
• InChIKey: FVBADYAWHYJVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-phenylacetic acid
• IUPAC传统名: {4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}(phenyl)acetic acid
• 别名: {4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}(phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2894814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71881044
• LogD (pH = 7.4): 0.7141779
• Log P: 0.7188033
• 摩尔折射率: 94.6308 cm^3
• 极化性: 35.78362 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -6.31
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5