ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate

• ChemBase编号: 642644
• 分子式: C20H25F2NO5
• 平均质量: 397.4130064
• 单一同位素质量: 397.17007935
• SMILES: C1(CN(C(=O)CCC(=O)OC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(=O)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2NO5/c1-3-28-19(26)20(12-14-5-6-15(21)11-16(14)22)9-4-10-23(13-20)17(24)7-8-18(25)27-2/h5-6,11H,3-4,7-10,12-13H2,1-2H3
• InChIKey: UBPDQKUDWKASJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5393314
• LogD (pH = 7.4): 2.5393314
• Log P: 2.5393314
• 摩尔折射率: 97.2971 cm^3
• 极化性: 37.621723 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.66
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6