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

• ChemBase编号: 663376
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c(OCC)cccc1)CC2)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C23H30N2O5S2/c1-3-30-19-10-6-5-9-17(19)15-24-14-11-18-20(16-24)31-23(21(18)22(26)29-2)32(27,28)25-12-7-4-8-13-25/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3
• InChIKey: LPQXGDWEDOOPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-ethoxyphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-ethoxyphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-ethoxybenzyl)-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4969938
• LogD (pH = 7.4): 3.8570328
• Log P: 3.8642442
• 摩尔折射率: 125.9031 cm^3
• 极化性: 49.277355 Å^3
• 极化表面积: 76.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.29
• 极化表面积: 76.15 Å^2