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

• ChemBase编号: 333632
• 分子式: C25H33N3O5S
• 平均质量: 487.61162
• 单一同位素质量: 487.21409217
• SMILES: c1(c(c2c(s1)nc(CN1CC(C(=O)OCC)CCC1)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1ccc2c(n1)sc(c2NC(=O)C1CCCCC1)C(=O)OC
• InChI: InChI=1S/C25H33N3O5S/c1-3-33-24(30)17-10-7-13-28(14-17)15-18-11-12-19-20(21(25(31)32-2)34-23(19)26-18)27-22(29)16-8-5-4-6-9-16/h11-12,16-17H,3-10,13-15H2,1-2H3,(H,27,29)
• InChIKey: BXLQEJQYOGWDHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.18979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.499183
• LogD (pH = 7.4): 4.77684
• Log P: 4.890778
• 摩尔折射率: 130.8345 cm^3
• 极化性: 50.913506 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.59
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6