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

• ChemBase编号: 344366
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1cc(c(cc1C)OC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C24H32N2O5S2/c1-16-13-20(30-3)17(2)12-18(16)14-25-11-8-19-21(15-25)32-24(22(19)23(27)31-4)33(28,29)26-9-6-5-7-10-26/h12-13H,5-11,14-15H2,1-4H3
• InChIKey: MRXUUVBWLLESLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-methoxy-2,5-dimethylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8005145
• LogD (pH = 7.4): 4.510745
• Log P: 4.534279
• 摩尔折射率: 131.2369 cm^3
• 极化性: 50.962734 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.83
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4