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

• ChemBase编号: 402182
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3cnccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccnc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O2/c1-2-29-20(28)21(14-18-7-3-4-8-19(18)22(23,24)25)9-12-27(13-10-21)16-17-6-5-11-26-15-17/h3-8,11,15H,2,9-10,12-14,16H2,1H3
• InChIKey: XGAAIGKOJBPCIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0650835
• LogD (pH = 7.4): 3.781613
• Log P: 4.2850184
• 摩尔折射率: 105.5141 cm^3
• 极化性: 39.985405 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 4.03
• LOG S: -3.22
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5