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

• ChemBase编号: 583598
• 分子式: C24H35F3N2O2
• 平均质量: 440.5421096
• 单一同位素质量: 440.26506303
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C3CCN(CC3)C(C)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(CC1)C(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H35F3N2O2/c1-4-31-22(30)23(17-19-7-5-6-8-21(19)24(25,26)27)11-15-29(16-12-23)20-9-13-28(14-10-20)18(2)3/h5-8,18,20H,4,9-17H2,1-3H3
• InChIKey: OVHRPJNENURSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(propan-2-yl)piperidin-4-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-isopropylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1'-isopropyl-4-[2-(trifluoromethyl)benzyl]-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5951702
• LogD (pH = 7.4): 2.0138958
• Log P: 4.578407
• 摩尔折射率: 117.6769 cm^3
• 极化性: 44.95348 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4