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

• ChemBase编号: 699113
• 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(nccc3)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H27N3O4S2/c1-31-23(28)22-19-10-14-26(15-17-7-5-9-20-18(17)8-6-11-25-20)16-21(19)32-24(22)33(29,30)27-12-3-2-4-13-27/h5-9,11H,2-4,10,12-16H2,1H3
• InChIKey: YMLDSZHPWBKRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(piperidine-1-sulfonyl)-6-(quinolin-5-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(piperidine-1-sulfonyl)-6-(quinolin-5-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-piperidinylsulfonyl)-6-(5-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): 2.888576
• LogD (pH = 7.4): 3.783121
• Log P: 3.8227623
• 摩尔折射率: 128.6126 cm^3
• 极化性: 51.489124 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: -3.32
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4