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

• ChemBase编号: 766619
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C20H21N3O4S/c1-26-20(25)17-16(22-18(24)15-6-5-11-27-15)14-8-7-13(21-19(14)28-17)12-23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,22,24)
• InChIKey: KSICAHQRFNZQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-6-(1-piperidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.480633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.065007
• LogD (pH = 7.4): 3.5445187
• Log P: 3.6157336
• 摩尔折射率: 107.0901 cm^3
• 极化性: 40.748634 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.46
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5