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

• ChemBase编号: 491670
• 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)c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)c1cccc(c1)C)C(=O)OC
• InChI: InChI=1S/C26H29N3O5S/c1-4-34-25(31)17-10-12-29(13-11-17)15-19-8-9-20-21(22(26(32)33-3)35-24(20)27-19)28-23(30)18-7-5-6-16(2)14-18/h5-9,14,17H,4,10-13,15H2,1-3H3,(H,28,30)
• InChIKey: ZKGZCGGUUXTJRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.029218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9632046
• LogD (pH = 7.4): 4.9391217
• Log P: 4.988964
• 摩尔折射率: 135.498 cm^3
• 极化性: 51.912685 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: 3.99
• LOG S: -5.94
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6