ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 736588
• 分子式: C23H30F3NO2
• 平均质量: 409.4850096
• 单一同位素质量: 409.22286387
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(CC3CC=CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC1CCC=CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3NO2/c1-2-29-21(28)22(16-19-9-6-10-20(15-19)23(24,25)26)11-13-27(14-12-22)17-18-7-4-3-5-8-18/h3-4,6,9-10,15,18H,2,5,7-8,11-14,16-17H2,1H3
• InChIKey: UPMVMZMPVGDOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3-cyclohexen-1-ylmethyl)-4-[3-(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): 2.1309955
• LogD (pH = 7.4): 3.3686085
• Log P: 5.530579
• 摩尔折射率: 109.92 cm^3
• 极化性: 41.345146 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.74
• LOG S: -5.71
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5