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

• ChemBase编号: 321442
• 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)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1scc2c1OCCO2)Cc1ccccc1C
• InChI: InChI=1S/C23H27NO5S/c1-3-27-22(26)23(13-17-8-5-4-7-16(17)2)9-6-10-24(15-23)21(25)20-19-18(14-30-20)28-11-12-29-19/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3
• InChIKey: PRQMNMMOILQFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.076781
• LogD (pH = 7.4): 4.076781
• Log P: 4.076781
• 摩尔折射率: 114.7609 cm^3
• 极化性: 44.13837 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: 4.6
• LOG S: -3.35
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4