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

• ChemBase编号: 720659
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H32N2O5S2/c1-16-17(2)20(30-3)9-8-18(16)14-25-13-10-19-21(15-25)32-24(22(19)23(27)31-4)33(28,29)26-11-6-5-7-12-26/h8-9H,5-7,10-15H2,1-4H3
• InChIKey: VSKQIRZDNHWQGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.55
• LOG S: -3.53
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 131.2369 cm^3
• 极化性: 50.962967 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.798299
• LogD (pH = 7.4): 4.510601
• Log P: 4.534279