ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 497149
• 分子式: C20H22F2N2O4
• 平均质量: 392.3964864
• 单一同位素质量: 392.15476363
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(cc(cc3)F)F)CCC2)c(nco1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ocnc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H22F2N2O4/c1-3-27-19(26)20(10-14-5-6-15(21)9-16(14)22)7-4-8-24(11-20)18(25)17-13(2)23-12-28-17/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
• InChIKey: FEWDJWRLFDSEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4160118
• LogD (pH = 7.4): 2.4160118
• Log P: 2.4160118
• 摩尔折射率: 97.4836 cm^3
• 极化性: 36.63633 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.06
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4