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

• ChemBase编号: 751125
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: C(c1c(CC2(C(=O)OCC)CCNCC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCNCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c1-2-22-14(21)15(7-9-20-10-8-15)11-12-5-3-4-6-13(12)16(17,18)19/h3-6,20H,2,7-11H2,1H3
• InChIKey: UPEWAUFZHNCHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.20566674
• LogD (pH = 7.4): 1.2005002
• Log P: 3.3951695
• 摩尔折射率: 77.7637 cm^3
• 极化性: 29.52322 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.63
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6