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

• ChemBase编号: 781340
• 分子式: C23H31F3N2O3
• 平均质量: 440.4990496
• 单一同位素质量: 440.22867752
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C3CCN(C(=O)C)CC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(CC1)C(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H31F3N2O3/c1-3-31-21(30)22(16-18-6-4-5-7-20(18)23(24,25)26)10-14-28(15-11-22)19-8-12-27(13-9-19)17(2)29/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: RRPRNJKYHVQHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-acetylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-acetylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1'-acetyl-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): -0.0065588206
• LogD (pH = 7.4): 1.6930891
• Log P: 3.031918
• 摩尔折射率: 112.7807 cm^3
• 极化性: 42.880554 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4