ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 621773
• 分子式: C20H23F2N3O4
• 平均质量: 407.4111264
• 单一同位素质量: 407.16566267
• SMILES: C1(CN(C(=O)Cc2nonc2C)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1nonc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F2N3O4/c1-3-28-19(27)20(11-14-5-6-15(21)9-16(14)22)7-4-8-25(12-20)18(26)10-17-13(2)23-29-24-17/h5-6,9H,3-4,7-8,10-12H2,1-2H3
• InChIKey: ZGRFNYLCZNGGMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5089803
• LogD (pH = 7.4): 2.5089803
• Log P: 2.5089803
• 摩尔折射率: 100.9467 cm^3
• 极化性: 37.842285 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.27
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5