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

• ChemBase编号: 386493
• 分子式: C22H26F3NO3
• 平均质量: 409.4419496
• 单一同位素质量: 409.18647836
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1)C1=CCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3NO3/c1-2-29-20(28)21(15-17-9-5-6-10-18(17)22(23,24)25)11-13-26(14-12-21)19(27)16-7-3-4-8-16/h5-7,9-10H,2-4,8,11-15H2,1H3
• InChIKey: ZTDYRAOUWYLJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(1-cyclopenten-1-ylcarbonyl)-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): 4.524431
• LogD (pH = 7.4): 4.524433
• Log P: 4.524433
• 摩尔折射率: 104.8067 cm^3
• 极化性: 39.27733 Å^3
• 极化表面积: 46.61 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: 4.63
• LOG S: -4.85
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4