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

• ChemBase编号: 595970
• 分子式: C22H25FN2O5S2
• 平均质量: 480.5727032
• 单一同位素质量: 480.11889213
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)Cc1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O5S2/c1-30-21(27)20-17-8-11-24(19(26)13-15-6-5-7-16(23)12-15)14-18(17)31-22(20)32(28,29)25-9-3-2-4-10-25/h5-7,12H,2-4,8-11,13-14H2,1H3
• InChIKey: ZQCXOSADNFWFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(3-fluorophenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(3-fluorophenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(3-fluorophenyl)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): 3.1445706
• LogD (pH = 7.4): 3.1445706
• Log P: 3.1445706
• 摩尔折射率: 119.2882 cm^3
• 极化性: 46.294125 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: 2.65
• LOG S: -4.41
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4