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

• ChemBase编号: 568514
• 分子式: C24H27N3O4S2
• 平均质量: 485.61888
• 单一同位素质量: 485.14429836
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c3c(ncc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C24H27N3O4S2/c1-31-23(28)22-19-10-14-26(15-17-9-11-25-20-8-4-3-7-18(17)20)16-21(19)32-24(22)33(29,30)27-12-5-2-6-13-27/h3-4,7-9,11H,2,5-6,10,12-16H2,1H3
• InChIKey: VYGIEPKAMSDCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(piperidine-1-sulfonyl)-6-(quinolin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(piperidine-1-sulfonyl)-6-(quinolin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-piperidinylsulfonyl)-6-(4-quinolinylmethyl)-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): 2.9360504
• LogD (pH = 7.4): 3.7876363
• Log P: 3.8227623
• 摩尔折射率: 128.6126 cm^3
• 极化性: 51.489147 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 3.62
• LOG S: -3.26
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4