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

• ChemBase编号: 417582
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c1(c(c2c(s1)nc(CN1CCC(C(=O)OCC)CC1)cc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H29N3O5S/c1-3-34-25(31)18-11-13-29(14-12-18)16-19-9-10-20-22(23(26(32)33-2)35-24(20)27-19)28-21(30)15-17-7-5-4-6-8-17/h4-10,18H,3,11-16H2,1-2H3,(H,28,30)
• InChIKey: HNFSPSYRQJKXPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.160646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4270315
• LogD (pH = 7.4): 4.4055414
• Log P: 4.455708
• 摩尔折射率: 134.5082 cm^3
• 极化性: 52.010754 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.6
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7