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

• ChemBase编号: 516528
• 分子式: C23H27NO5S
• 平均质量: 429.52918
• 单一同位素质量: 429.16099397
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)OCC)(CCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1scc2c1OCCO2)CCc1ccccc1
• InChI: InChI=1S/C23H27NO5S/c1-2-27-22(26)23(11-9-17-7-4-3-5-8-17)10-6-12-24(16-23)21(25)20-19-18(15-30-20)28-13-14-29-19/h3-5,7-8,15H,2,6,9-14,16H2,1H3
• InChIKey: QQKMDFLVNODHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-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-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.007928
• LogD (pH = 7.4): 4.007928
• Log P: 4.007928
• 摩尔折射率: 114.3207 cm^3
• 极化性: 44.21334 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.37
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5