ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 681453
• 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(ccc(c3)OC)O)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(OC)ccc1O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3NO4/c1-3-32-22(30)23(15-17-6-4-5-7-20(17)24(25,26)27)10-12-28(13-11-23)16-18-14-19(31-2)8-9-21(18)29/h4-9,14,29H,3,10-13,15-16H2,1-2H3
• InChIKey: CBTXTMNPUNAKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-hydroxy-5-methoxybenzyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.3359995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.165407
• LogD (pH = 7.4): 3.8988986
• Log P: 4.6331973
• 摩尔折射率: 116.1151 cm^3
• 极化性: 44.04051 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: -4.04
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5