ethyl 3-[(2-methylphenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate

• ChemBase编号: 706372
• 分子式: C20H26F3NO3
• 平均质量: 385.4205496
• 单一同位素质量: 385.18647836
• SMILES: C1(CN(C(=O)CCC(F)(F)F)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(F)(F)F)Cc1ccccc1C
• InChI: InChI=1S/C20H26F3NO3/c1-3-27-18(26)19(13-16-8-5-4-7-15(16)2)10-6-12-24(14-19)17(25)9-11-20(21,22)23/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: NIXGAGUVDRQIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-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): 4.131858
• LogD (pH = 7.4): 4.1318583
• Log P: 4.1318583
• 摩尔折射率: 96.2543 cm^3
• 极化性: 36.53365 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: 3.53
• LOG S: -4.68
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5