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

• ChemBase编号: 491014
• 分子式: C25H28N2O4S2
• 平均质量: 484.63082
• 单一同位素质量: 484.14904939
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c3c(ccc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N2O4S2/c1-31-24(28)23-21-12-15-26(16-19-10-7-9-18-8-3-4-11-20(18)19)17-22(21)32-25(23)33(29,30)27-13-5-2-6-14-27/h3-4,7-11H,2,5-6,12-17H2,1H3
• InChIKey: RLRJQLXFWCUBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(naphthalen-1-ylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(naphthalen-1-ylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-naphthylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.542404
• LogD (pH = 7.4): 4.5935206
• Log P: 4.6545844
• 摩尔折射率: 131.1415 cm^3
• 极化性: 52.368336 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.93
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4