3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile | 82127-03-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile
• 英文别名: 2-[1-(4-Fluorophenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
• CAS: 82127-03-5
• 化学式: C₁₆H₁₁FN₂OS
• 分子量: 298.341
• InChiKey: MEOXNOSIOGSCSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  92.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile 在 溴 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 9.0h， 生成 4-(4-fluorophenyl)-2-(1-piperidinyl)-6-(2-thienyl)-3-pyridinecarbonitrile
  参考文献：
  名称：

  Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles

  摘要：

  A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R-2 = 0.932, Q(2) = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.

  DOI：

  10.1021/ci400723m
• 作为产物：
  描述：

  丙二腈 、 3-(4-fluorophenyl)-1-(thiophen-2-yl)prop-2-en-1-one 在 吗啉 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以81%的产率得到3-(4-fluorophenyl-3-oxo-1-(2-thienyl)propyl)propanedinitrile
  参考文献：
  名称：

  Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles

  摘要：

  A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R-2 = 0.932, Q(2) = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.

  DOI：

  10.1021/ci400723m

文献信息

• Sharanin, Yu. A.; Promonenkov, V. K.; Shestopalov, A. M., Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, p. 548 - 556
  作者：Sharanin, Yu. A.、Promonenkov, V. K.、Shestopalov, A. M.

  DOI：——

  日期：——
• SHARANIN, YU. A.;PROMONENKOV, V. K.;SHESTOPALOV, A. M., ZH. ORGAN. XIMII, 1982, 18, N 3, 630-640
  作者：SHARANIN, YU. A.、PROMONENKOV, V. K.、SHESTOPALOV, A. M.

  DOI：——

  日期：——
• Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles
  作者：Polina V. Oliferenko、Alexander A. Oliferenko、Adel S. Girgis、Dalia O. Saleh、Aladdin M. Srour、Riham F. George、Girinath G. Pillai、Chandramukhi S. Panda、C. Dennis Hall、Alan R. Katritzky

  DOI：10.1021/ci400723m

  日期：2014.4.28

  A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure-activity relationships model (R-2 = 0.932, Q(2) = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.