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

• ChemBase编号: 715006
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(C(=O)NCCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)(Cc1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C20H27F3N2O3/c1-3-10-24-18(27)25-11-8-19(9-12-25,17(26)28-4-2)14-15-6-5-7-16(13-15)20(21,22)23/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,24,27)
• InChIKey: JJCKRDCMCIDSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(propylcarbamoyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(propylcarbamoyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(propylamino)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.459604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7745726
• LogD (pH = 7.4): 3.7745726
• Log P: 3.7745728
• 摩尔折射率: 100.1756 cm^3
• 极化性: 37.753887 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3