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

• ChemBase编号: 325756
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]c2c(c1)scc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H26N2O4S/c1-3-29-22(27)23(14-16-6-4-7-17(12-16)28-2)9-5-10-25(15-23)21(26)19-13-20-18(24-19)8-11-30-20/h4,6-8,11-13,24H,3,5,9-10,14-15H2,1-2H3
• InChIKey: DHXQQJSJLKTONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.812128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8849666
• LogD (pH = 7.4): 3.883513
• Log P: 3.8849852
• 摩尔折射率: 116.1895 cm^3
• 极化性: 45.739952 Å^3
• 极化表面积: 71.63 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: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.62
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4