ethyl 1-[(2-hydroxy-3-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 584674
• 分子式: C24H28F3NO4
• 平均质量: 451.4786296
• 单一同位素质量: 451.19704304
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3c(c(OC)ccc3)O)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1O)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3NO4/c1-3-32-22(30)23(15-17-7-4-5-9-19(17)24(25,26)27)11-13-28(14-12-23)16-18-8-6-10-20(31-2)21(18)29/h4-10,29H,3,11-16H2,1-2H3
• InChIKey: CBXOWEIEFGBZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-hydroxy-3-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-hydroxy-3-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-hydroxy-3-methoxybenzyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.375147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1408968
• LogD (pH = 7.4): 3.871717
• Log P: 4.6531076
• 摩尔折射率: 116.1151 cm^3
• 极化性: 44.04281 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: 4.66
• LOG S: -3.95
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5