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

• ChemBase编号: 588627
• 分子式: C21H28F3NO3
• 平均质量: 399.4471296
• 单一同位素质量: 399.20212842
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C2CCOCC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCOCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO3/c1-2-28-19(26)20(15-16-5-3-4-6-18(16)21(22,23)24)9-11-25(12-10-20)17-7-13-27-14-8-17/h3-6,17H,2,7-15H2,1H3
• InChIKey: WFJGIGFRMYTUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxan-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(oxan-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(tetrahydro-2H-pyran-4-yl)-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): 0.511355
• LogD (pH = 7.4): 2.0777674
• Log P: 3.7394037
• 摩尔折射率: 101.5339 cm^3
• 极化性: 38.676044 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.92
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4