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

• ChemBase编号: 654097
• 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(Cc1cc(c(c(c1)C)O)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C23H30N2O5S2/c1-15-11-17(12-16(2)21(15)26)13-24-10-7-18-19(14-24)31-23(20(18)22(27)30-3)32(28,29)25-8-5-4-6-9-25/h11-12,26H,4-10,13-14H2,1-3H3
• InChIKey: GOWQDWMQGIQHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.209379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7282317
• LogD (pH = 7.4): 4.3685865
• Log P: 4.388385
• 摩尔折射率: 126.7546 cm^3
• 极化性: 49.05992 Å^3
• 极化表面积: 87.15 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: 7
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.44
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4