ethyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 389977
• 分子式: C23H25N3O6S
• 平均质量: 471.5261
• 单一同位素质量: 471.14640654
• SMILES: c1(c(c2c(s1)nc(CN1CCC(C(=O)OCC)CC1)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)c1ccco1)C(=O)OC
• InChI: InChI=1S/C23H25N3O6S/c1-3-31-22(28)14-8-10-26(11-9-14)13-15-6-7-16-18(25-20(27)17-5-4-12-32-17)19(23(29)30-2)33-21(16)24-15/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,25,27)
• InChIKey: PUAXQVJWLAVNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 6-{[4-(ethoxycarbonyl)-1-piperidinyl]methyl}-3-(2-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.457621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5126636
• LogD (pH = 7.4): 3.4512827
• Log P: 3.40658
• 摩尔折射率: 122.8477 cm^3
• 极化性: 47.08558 Å^3
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.4
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 6