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

• ChemBase编号: 671017
• 分子式: C21H28F3NO2
• 平均质量: 383.4477296
• 单一同位素质量: 383.2072138
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C2CCCC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2/c1-2-27-19(26)20(11-13-25(14-12-20)17-8-4-5-9-17)15-16-7-3-6-10-18(16)21(22,23)24/h3,6-7,10,17H,2,4-5,8-9,11-15H2,1H3
• InChIKey: LLUKEHYWCHCWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopentyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-cyclopentyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-cyclopentyl-4-[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): 1.8451253
• LogD (pH = 7.4): 3.3363936
• Log P: 5.1329193
• 摩尔折射率: 99.4716 cm^3
• 极化性: 37.934998 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.08
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4