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

• ChemBase编号: 496113
• 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(cc1)OC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H30N2O5S2/c1-16-13-17(7-8-19(16)29-2)14-24-12-9-18-20(15-24)31-23(21(18)22(26)30-3)32(27,28)25-10-5-4-6-11-25/h7-8,13H,4-6,9-12,14-15H2,1-3H3
• InChIKey: CCWFUJHIABFTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-methoxy-3-methylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-methoxy-3-methylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-methoxy-3-methylbenzyl)-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): 3.4873307
• LogD (pH = 7.4): 4.0078354
• Log P: 4.020858
• 摩尔折射率: 126.1957 cm^3
• 极化性: 49.203358 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: 4.15
• LOG S: -3.44
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4