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

• ChemBase编号: 474793
• 分子式: C18H23F3N2O5S2
• 平均质量: 468.5108296
• 单一同位素质量: 468.10004851
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)CCC(F)(F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O5S2/c1-28-16(25)15-12-6-10-22(14(24)5-7-18(19,20)21)11-13(12)29-17(15)30(26,27)23-8-3-2-4-9-23/h2-11H2,1H3
• InChIKey: SWNGHYOQBWVPJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.81

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5027947
• LogD (pH = 7.4): 2.5027947
• Log P: 2.5027947
• 摩尔折射率: 104.3611 cm^3
• 极化性: 40.200535 Å^3
• 极化表面积: 83.99 Å^2