ethyl 1-[(2-hydroxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 782703
• 分子式: C23H26F3NO3
• 平均质量: 421.4526496
• 单一同位素质量: 421.18647836
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3c(O)cccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3NO3/c1-2-30-21(29)22(15-17-7-3-5-9-19(17)23(24,25)26)11-13-27(14-12-22)16-18-8-4-6-10-20(18)28/h3-10,28H,2,11-16H2,1H3
• InChIKey: GQMLNSNLKGFYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-hydroxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-hydroxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-hydroxybenzyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.208935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1295645
• LogD (pH = 7.4): 3.7702165
• Log P: 4.4343076
• 摩尔折射率: 109.6519 cm^3
• 极化性: 41.492043 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5