methyl 6-(2-methylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 665900
• 分子式: C18H28N2O4S2
• 平均质量: 400.55592
• 单一同位素质量: 400.14904939
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(CC2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)CC(C)C
• InChI: InChI=1S/C18H28N2O4S2/c1-13(2)11-19-10-7-14-15(12-19)25-18(16(14)17(21)24-3)26(22,23)20-8-5-4-6-9-20/h13H,4-12H2,1-3H3
• InChIKey: QAKFQGDBRXEDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-methylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-methylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-isobutyl-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0491452
• LogD (pH = 7.4): 3.1204245
• Log P: 3.1849377
• 摩尔折射率: 103.8229 cm^3
• 极化性: 40.866497 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.56
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3