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

• ChemBase编号: 836387
• 分子式: C21H22F2N2O5S2
• 平均质量: 484.5365864
• 单一同位素质量: 484.09382025
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1c(ccc(c1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H22F2N2O5S2/c1-30-20(27)18-14-7-10-24(19(26)15-11-13(22)5-6-16(15)23)12-17(14)31-21(18)32(28,29)25-8-3-2-4-9-25/h5-6,11H,2-4,7-10,12H2,1H3
• InChIKey: NMJXECCODANXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,5-difluorobenzoyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,5-difluorobenzoyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,5-difluorobenzoyl)-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): 3.307107
• LogD (pH = 7.4): 3.307107
• Log P: 3.307107
• 摩尔折射率: 115.4532 cm^3
• 极化性: 44.052517 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.69
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3