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

• ChemBase编号: 446003
• 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)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc2c([nH]1)ccs2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H26N2O4S/c1-3-29-22(27)23(15-16-4-6-17(28-2)7-5-16)9-11-25(12-10-23)21(26)19-14-20-18(24-19)8-13-30-20/h4-8,13-14,24H,3,9-12,15H2,1-2H3
• InChIKey: ONTMFQJFTFVBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8135195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7290592
• LogD (pH = 7.4): 3.7276103
• Log P: 3.7290778
• 摩尔折射率: 116.3435 cm^3
• 极化性: 45.73994 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: 3.55
• LOG S: -5.23
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4