methyl 3-(furan-2-amido)-6-[(3-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 521240
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: c1(c(c2c(s1)nc(CN1CC(c3ccccc3)CCC1)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C26H25N3O4S/c1-32-26(31)23-22(28-24(30)21-10-6-14-33-21)20-12-11-19(27-25(20)34-23)16-29-13-5-9-18(15-29)17-7-3-2-4-8-17/h2-4,6-8,10-12,14,18H,5,9,13,15-16H2,1H3,(H,28,30)
• InChIKey: AAZLEZGNBGKAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-6-[(3-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-6-[(3-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-6-[(3-phenyl-1-piperidinyl)methyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.576964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9032516
• LogD (pH = 7.4): 4.623275
• Log P: 4.911255
• 摩尔折射率: 131.6567 cm^3
• 极化性: 50.234142 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 4.84
• LOG S: -5.6
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6