ethyl 3-[(2,4-difluorophenyl)methyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 342192
• 分子式: C22H23F2NO5S
• 平均质量: 451.4835264
• 单一同位素质量: 451.12650028
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1scc2c1OCCO2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2NO5S/c1-2-28-21(27)22(11-14-4-5-15(23)10-16(14)24)6-3-7-25(13-22)20(26)19-18-17(12-31-19)29-8-9-30-18/h4-5,10,12H,2-3,6-9,11,13H2,1H3
• InChIKey: SIVXDMKMXSGABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.848763
• LogD (pH = 7.4): 3.848763
• Log P: 3.848763
• 摩尔折射率: 110.1525 cm^3
• 极化性: 41.88492 Å^3
• 极化表面积: 65.07 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: 4.43
• LOG S: -4.06
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4