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

• ChemBase编号: 473061
• 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)Cc1c(F)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O5S2/c1-30-21(27)20-16-9-12-24(19(26)13-15-7-3-4-8-17(15)23)14-18(16)31-22(20)32(28,29)25-10-5-2-6-11-25/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: FTOHYGILYLRSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(2-fluorophenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(2-fluorophenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2-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: 46.294018 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: -4.3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4