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

• ChemBase编号: 820006
• 分子式: C22H24FNO5S
• 平均质量: 433.4930632
• 单一同位素质量: 433.13592209
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1scc2c1OCCO2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FNO5S/c1-2-27-21(26)22(12-15-4-6-16(23)7-5-15)8-3-9-24(14-22)20(25)19-18-17(13-30-19)28-10-11-29-18/h4-7,13H,2-3,8-12,14H2,1H3
• InChIKey: NKWFGOAETWXUJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7060611
• LogD (pH = 7.4): 3.7060611
• Log P: 3.7060611
• 摩尔折射率: 109.9361 cm^3
• 极化性: 42.114727 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: 4.29
• LOG S: -4.16
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4