methyl 6-{[4-(methoxycarbonyl)phenyl]methyl}-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 784738
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(CC2)Cc1ccc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H28N2O6S2/c1-30-21(26)17-8-6-16(7-9-17)14-24-13-10-18-19(15-24)32-23(20(18)22(27)31-2)33(28,29)25-11-4-3-5-12-25/h6-9H,3-5,10-15H2,1-2H3
• InChIKey: KBZDEGWLJMJITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(methoxycarbonyl)phenyl]methyl}-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[4-(methoxycarbonyl)phenyl]methyl}-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[4-(methoxycarbonyl)benzyl]-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): 3.2973192
• LogD (pH = 7.4): 3.6612568
• Log P: 3.6685846
• 摩尔折射率: 126.7166 cm^3
• 极化性: 49.37775 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.65
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5