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

• ChemBase编号: 412374
• 分子式: C21H24F2N2O4S2
• 平均质量: 470.5530664
• 单一同位素质量: 470.1145557
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1cc(c(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O4S2/c1-29-20(26)19-15-7-10-24(12-14-5-6-16(22)17(23)11-14)13-18(15)30-21(19)31(27,28)25-8-3-2-4-9-25/h5-6,11H,2-4,7-10,12-13H2,1H3
• InChIKey: ILRCMUXFONRYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3,4-difluorophenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3,4-difluorophenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3,4-difluorobenzyl)-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): 3.811688
• LogD (pH = 7.4): 3.9484568
• Log P: 3.9505115
• 摩尔折射率: 115.1241 cm^3
• 极化性: 44.382393 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: 3.95
• LOG S: -3.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4