ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 795613
• 分子式: C24H28F3NO4
• 平均质量: 451.4786296
• 单一同位素质量: 451.19704304
• SMILES: c1(CN2CCC(C(=O)OCC)(Cc3c(C(F)(F)F)cccc3)CC2)c(O)cccc1OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(O)cccc1OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3NO4/c1-3-32-22(30)23(15-17-7-4-5-8-19(17)24(25,26)27)11-13-28(14-12-23)16-18-20(29)9-6-10-21(18)31-2/h4-10,29H,3,11-16H2,1-2H3
• InChIKey: YSNVEFFPRNFTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-hydroxy-6-methoxybenzyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.039601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2716131
• LogD (pH = 7.4): 3.993853
• Log P: 4.420387
• 摩尔折射率: 116.1151 cm^3
• 极化性: 44.04161 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.06
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5