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

• ChemBase编号: 458458
• 分子式: C23H27NO6S
• 平均质量: 445.52858
• 单一同位素质量: 445.15590859
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1scc2c1OCCO2)CCOc1ccccc1
• InChI: InChI=1S/C23H27NO6S/c1-2-27-22(26)23(10-12-28-17-7-4-3-5-8-17)9-6-11-24(16-23)21(25)20-19-18(15-31-20)29-13-14-30-19/h3-5,7-8,15H,2,6,9-14,16H2,1H3
• InChIKey: BXPHUTNWXCYGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3270283
• LogD (pH = 7.4): 3.3270283
• Log P: 3.3270283
• 摩尔折射率: 115.8133 cm^3
• 极化性: 44.924152 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.61
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6