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

• ChemBase编号: 649335
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: c1(c(c2c(s1)nc(CN1CCC(C(=O)OCC)CC1)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C25H27N3O5S/c1-3-33-24(30)17-11-13-28(14-12-17)15-18-9-10-19-20(21(25(31)32-2)34-23(19)26-18)27-22(29)16-7-5-4-6-8-16/h4-10,17H,3,11-15H2,1-2H3,(H,27,29)
• InChIKey: UPXQUUBPBWONFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.995304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4497807
• LogD (pH = 7.4): 4.4256926
• Log P: 4.4755425
• 摩尔折射率: 130.4568 cm^3
• 极化性: 50.151443 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: 3.49
• LOG S: -5.34
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6