methyl 6-[(4-benzylpiperidin-1-yl)methyl]-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 681676
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(c(c2c(s1)nc(CN1CCC(Cc3ccccc3)CC1)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O3S/c1-32-26(31)23-22(28-24(30)19-7-8-19)21-10-9-20(27-25(21)33-23)16-29-13-11-18(12-14-29)15-17-5-3-2-4-6-17/h2-6,9-10,18-19H,7-8,11-16H2,1H3,(H,28,30)
• InChIKey: QPSLJUIOPQRJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-benzylpiperidin-1-yl)methyl]-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4-benzylpiperidin-1-yl)methyl]-3-cyclopropaneamidothieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(4-benzyl-1-piperidinyl)methyl]-3-[(cyclopropylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.1898365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5764294
• LogD (pH = 7.4): 5.2022786
• Log P: 5.5411096
• 摩尔折射率: 130.6725 cm^3
• 极化性: 50.421535 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7