ethyl 3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate

• ChemBase编号: 584632
• 分子式: C20H28F3NO3
• 平均质量: 387.4364296
• 单一同位素质量: 387.20212842
• SMILES: C1(C(=O)OCC)(CN(CCCC(F)(F)F)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CCCC(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C20H28F3NO3/c1-2-26-18(25)19(12-15-27-17-8-4-3-5-9-17)10-6-13-24(16-19)14-7-11-20(21,22)23/h3-5,8-9H,2,6-7,10-16H2,1H3
• InChIKey: AMTBZQFYORMDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenoxyethyl)-1-(4,4,4-trifluorobutyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2506474
• LogD (pH = 7.4): 2.9281523
• Log P: 4.3340063
• 摩尔折射率: 97.6812 cm^3
• 极化性: 37.56253 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8