ethyl 1-[1-(pyridin-3-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 633857
• 分子式: C24H29F3N2O2
• 平均质量: 434.4944696
• 单一同位素质量: 434.21811284
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(Cc3cnccc3)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1cccnc1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H29F3N2O2/c1-3-31-22(30)23(16-20-8-4-5-9-21(20)24(25,26)27)10-13-29(14-11-23)18(2)15-19-7-6-12-28-17-19/h4-9,12,17-18H,3,10-11,13-16H2,1-2H3
• InChIKey: WKDKYCMYERBWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(pyridin-3-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(pyridin-3-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-2-(3-pyridinyl)ethyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0985749
• LogD (pH = 7.4): 3.863931
• Log P: 4.9902544
• 摩尔折射率: 114.6879 cm^3
• 极化性: 43.57386 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.66
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6