methyl 3-cyclohexaneamido-6-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 848257
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(c2c(s1)nc(CN1C(c3cnccc3)CCCC1)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C27H32N4O3S/c1-34-27(33)24-23(30-25(32)18-8-3-2-4-9-18)21-13-12-20(29-26(21)35-24)17-31-15-6-5-11-22(31)19-10-7-14-28-16-19/h7,10,12-14,16,18,22H,2-6,8-9,11,15,17H2,1H3,(H,30,32)
• InChIKey: WUFFFPATUQDBOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.286222
• LogD (pH = 7.4): 5.4846196
• Log P: 5.5759916
• 摩尔折射率: 137.3568 cm^3
• 极化性: 53.281292 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.61
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6