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

• ChemBase编号: 584009
• 分子式: C22H24F2N2O5S2
• 平均质量: 498.5631664
• 单一同位素质量: 498.10947032
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)Cc1c(ccc(c1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H24F2N2O5S2/c1-31-21(28)20-16-7-10-25(19(27)12-14-11-15(23)5-6-17(14)24)13-18(16)32-22(20)33(29,30)26-8-3-2-4-9-26/h5-6,11H,2-4,7-10,12-13H2,1H3
• InChIKey: PDTAXKJQEIMEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(2,5-difluorophenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(2,5-difluorophenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2,5-difluorophenyl)acetyl]-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): 3.2872725
• LogD (pH = 7.4): 3.2872725
• Log P: 3.2872725
• 摩尔折射率: 119.5046 cm^3
• 极化性: 46.067657 Å^3
• 极化表面积: 83.99 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: 2.79
• LOG S: -4.67
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4