methyl 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-3-propanamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 320193
• 分子式: C24H26ClN3O4S
• 平均质量: 487.99894
• 单一同位素质量: 487.13325501
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)(c1ccc(cc1)Cl)O)cc2)NC(=O)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC)ccc(n2)CN1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClN3O4S/c1-3-19(29)27-20-18-9-8-17(26-22(18)33-21(20)23(30)32-2)14-28-12-10-24(31,11-13-28)15-4-6-16(25)7-5-15/h4-9,31H,3,10-14H2,1-2H3,(H,27,29)
• InChIKey: QBJDPGJDMRHAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-3-propanamidothieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]methyl}-3-(propionylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.273869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8632793
• LogD (pH = 7.4): 4.186764
• Log P: 4.3164377
• 摩尔折射率: 129.5449 cm^3
• 极化性: 50.056625 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -6.17
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5