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

• ChemBase编号: 444219
• 分子式: C20H26F3NO2
• 平均质量: 369.4211496
• 单一同位素质量: 369.19156374
• SMILES: C(c1c(CN2CCC(C(=O)OCC)(CC3CC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1C(F)(F)F)CC1CC1
• InChI: InChI=1S/C20H26F3NO2/c1-2-26-18(25)19(13-15-7-8-15)9-11-24(12-10-19)14-16-5-3-4-6-17(16)20(21,22)23/h3-6,15H,2,7-14H2,1H3
• InChIKey: PIDQWTZMNFJXAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5994072
• LogD (pH = 7.4): 4.255334
• Log P: 4.6367483
• 摩尔折射率: 94.9234 cm^3
• 极化性: 36.10626 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.56
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5