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

• ChemBase编号: 333325
• 分子式: C21H23ClN2O5S2
• 平均质量: 483.00072
• 单一同位素质量: 482.07369153
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1c(Cl)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O5S2/c1-29-20(26)18-15-9-12-23(19(25)14-7-3-4-8-16(14)22)13-17(15)30-21(18)31(27,28)24-10-5-2-6-11-24/h3-4,7-8H,2,5-6,9-13H2,1H3
• InChIKey: HOKMZKMBWMNZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-chlorobenzoyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-chlorobenzoyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-chlorobenzoyl)-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): 3.625748
• LogD (pH = 7.4): 3.625748
• Log P: 3.625748
• 摩尔折射率: 119.8252 cm^3
• 极化性: 46.45733 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: 3.97
• LOG S: -4.73
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3