2,2-二苯基己烷-1,6-二腈 | 15144-62-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,2-二苯基己烷-1,6-二腈
• 英文名称: 2,2-diphenylhexane-1,6-dinitrile
• 英文别名: 2,2-diphenyl-adiponitrile；2,2-Diphenyl-adiponitril；2,2-Diphenyl-adipinsaeure-dinitril；2,2-Diphenylhexanedinitrile
• CAS: 15144-62-4
• 化学式: C₁₈H₁₆N₂
• 分子量: 260.338
• InChiKey: OFOCMJRIOOTNPZ-UHFFFAOYSA-N

物化性质

• 熔点：
  65-67 °C(Solv: methanol (67-56-1))
• 沸点：
  186 °C(Press: 0.5 Torr)
• 密度：
  1.089±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,2-二苯基己烷-1,6-二腈 生成 2,2-diphenyl-adipic acid dimethyl ester
  参考文献：
  名称：

  2,2-二苯甲基环戊酮的一些反应和衍生物。

  摘要：

  DOI：

  10.1021/jm00341a010
• 作为产物：
  描述：

  二苯乙腈 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 2,2-二苯基己烷-1,6-二腈
  参考文献：
  名称：

  2,2-二苯甲基环戊酮的一些反应和衍生物。

  摘要：

  DOI：

  10.1021/jm00341a010

文献信息

• Über Alkylenimin-Derivate. 2. Mitteilung
  作者：E. Tagmann、E. Sury、K. Hoffmann

  DOI：10.1002/hlca.19520350516

  日期：1952.8.1

  Dioxo-alkylene-imides containing in α-position besides a phenyl radical an alkyl, aryl or heterocyclic substituent have been prepared. The described 3-phenyl-3-alkyl-2,6-dioxo-piperidines, especially the 3-ethyl compound, have specific anticonvulsive properties.

  制备了除苯基以外在α位还含有烷基，芳基或杂环取代基的二氧亚烷基亚胺。所述的3-苯基-3-烷基-2，6-二氧-哌啶，特别是3-乙基化合物具有特定的抗惊厥性质。
• Synthesis, Biological Evaluation, and Docking Studies of Tetrahydrofuran- Cyclopentanone- and Cyclopentanol-Based Ligands Acting at Adrenergic α₁- and Serotonine 5-HT_1A Receptors
  作者：Adolfo Prandi、Silvia Franchini、Leda Ivanova Manasieva、Paola Fossa、Elena Cichero、Gabriella Marucci、Michela Buccioni、Antonio Cilia、Lorenza Pirona、Livio Brasili

  DOI：10.1021/jm200421e

  日期：2012.1.12

  A series of aralkylphenoxyethylamine and aralkylmethoxyphenylpiperazine compounds was synthesized and their in vitro pharmacological profile at both 5-HT1A receptors and alpha(1)-adrenoceptor subtypes was measured by binding assay and functional studies. The results showed that the replacement of the 1,3-dioxolane ring by a tetrahydrofuran, cyclopentanone, or cyclopentanol moiety leads to an overall reduction of in vitro affinity at the alpha(1)-adrenoceptor while both potency and efficacy were increased at the 5-HT1A receptor. A significant improvement of 5-HT1A/alpha 1 selectivity was observed in some of the cyclopentanol derivatives synthesized (4a cis, 4c cis and trans). Compounds 2a and 4c cis emerged as novel and interesting 5-HT1A receptor antagonist (pK(i) = 8.70) and a 5-HT1A receptor partial agonist (pK(i) = 9.25, pD(2) = 9.03, E-max = 47%, 5-HT1A/alpha 1a = 69), respectively. Docking studies were performed at support of the biological data and to elucidate the molecular basis for 5-HT1A agonism/antagonism activity.
• Salmon-Legagneur,F.; Rabadeux,J., Bulletin de la Societe Chimique de France, 1967, p. 1310 - 1318
  作者：Salmon-Legagneur,F.、Rabadeux,J.

  DOI：——

  日期：——
• Salmon-Legagneur; Neveu, Bulletin de la Societe Chimique de France, 1956, p. 929,936
  作者：Salmon-Legagneur、Neveu

  DOI：——

  日期：——
• The Synthesis of 2,2-Diphenylcyclopentanone and Some of its Derivatives
  作者：Nelson R. Easton、Samuel J. Nelson

  DOI：10.1021/ja01099a035

  日期：1953.2