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

• ChemBase编号: 436360
• 分子式: C20H26F3NO2
• 平均质量: 369.4211496
• 单一同位素质量: 369.19156374
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C2CCC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3NO2/c1-2-26-18(25)19(10-12-24(13-11-19)16-7-5-8-16)14-15-6-3-4-9-17(15)20(21,22)23/h3-4,6,9,16H,2,5,7-8,10-14H2,1H3
• InChIKey: PPTWUAYTAMNKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclobutyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-cyclobutyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-cyclobutyl-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): 1.6474808
• LogD (pH = 7.4): 3.3460538
• Log P: 4.6883507
• 摩尔折射率: 94.8706 cm^3
• 极化性: 36.10817 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.74
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4