ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate

• ChemBase编号: 479121
• 分子式: C19H23ClF3NO3
• 平均质量: 405.8390296
• 单一同位素质量: 405.13185594
• SMILES: C1(CN(C(=O)CCC(F)(F)F)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(F)(F)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClF3NO3/c1-2-27-17(26)18(12-14-5-3-6-15(20)11-14)8-4-10-24(13-18)16(25)7-9-19(21,22)23/h3,5-6,11H,2,4,7-10,12-13H2,1H3
• InChIKey: SJPYWPONXWFDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2224813
• LogD (pH = 7.4): 4.2224817
• Log P: 4.2224817
• 摩尔折射率: 96.0179 cm^3
• 极化性: 36.739872 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.8
• LOG S: -5.16
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5