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

• ChemBase编号: 703949
• 分子式: C23H33F3N2O2
• 平均质量: 426.5155296
• 单一同位素质量: 426.24941297
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C3CCN(CC3)CC)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(CC1)CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H33F3N2O2/c1-3-27-13-9-19(10-14-27)28-15-11-22(12-16-28,21(29)30-4-2)17-18-7-5-6-8-20(18)23(24,25)26/h5-8,19H,3-4,9-17H2,1-2H3
• InChIKey: KJOFOVKHMMGBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-ethylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-ethylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1'-ethyl-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): -0.9113058
• LogD (pH = 7.4): 1.772219
• Log P: 4.161832
• 摩尔折射率: 113.2581 cm^3
• 极化性: 43.122513 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: 3.9
• LOG S: -2.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4