ethyl 1-(2,6-difluorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 314846
• 分子式: C22H21F4NO3
• 平均质量: 423.4006528
• 单一同位素质量: 423.14575642
• SMILES: C1(CN(C(=O)c2c(F)cccc2F)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(F)cccc1F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H21F4NO3/c1-2-30-21(29)22(12-14-7-8-15(23)11-18(14)26)9-4-10-27(13-22)20(28)19-16(24)5-3-6-17(19)25/h3,5-8,11H,2,4,9-10,12-13H2,1H3
• InChIKey: OMJLWWVZMHVYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,6-difluorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,6-difluorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2,6-difluorobenzoyl)-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7081532
• LogD (pH = 7.4): 4.7081532
• Log P: 4.7081532
• 摩尔折射率: 102.738 cm^3
• 极化性: 38.271294 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.57
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4