19-(4-(4-(4-chlorophenyl)piperazin-1-yl)butyl)-1,16-diphenyl-19-azahexacyclo-[14.5.1.0^2,15.0^3,8.0^9,14.0^17,21]docosa-2,3,5,7,8,9,11,13,14-nonaene-18,20,22-trione | 1455342-46-7

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基四氢萘木脂素
• 英文名称: 19-(4-(4-(4-chlorophenyl)piperazin-1-yl)butyl)-1,16-diphenyl-19-azahexacyclo-[14.5.1.0^2,15.0^3,8.0^9,14.0^17,21]docosa-2,3,5,7,8,9,11,13,14-nonaene-18,20,22-trione
• 英文别名: 19-[4-[4-(4-Chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione；19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
• CAS: 1455342-46-7
• 化学式: C₄₇H₄₀ClN₃O₃
• 分子量: 730.306
• InChiKey: VAWOSJDTOWTKRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  54
• 可旋转键数：
  8
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  60.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  9,10-菲并1,12-二苯基环戊二烯酮 在 potassium carbonate 、 potassium iodide 作用下， 以 乙腈 、 苯 为溶剂， 反应 62.0h， 生成 19-(4-(4-(4-chlorophenyl)piperazin-1-yl)butyl)-1,16-diphenyl-19-azahexacyclo-[14.5.1.0^2,15.0^3,8.0^9,14.0^17,21]docosa-2,3,5,7,8,9,11,13,14-nonaene-18,20,22-trione
  参考文献：
  名称：

  Synthesis and structure evaluation of new complex butylarylpiperazin-1-yl derivatives

  摘要：

  A series of arylpiperazine derivatives of 1,16-diphenyl-19-azahexacyclo-[14.5.1.0(2,15).0(3,8).0(9,14).0(17,21)]docosa-2,3,5,7,8,9,11,13,14-nonaene-18,20,22-trione and 4,10-diphenyl-1H,2H,3H,5H-indeno[1,2-f]isoindole-1,3,5-trione was synthesized. The pharmacological profile of compound 4 at the 5-HT1A receptor was measured by binding assay. The title compounds were tested in cell-based assay against the human immunodeficiency virus type-1. The X-ray crystallographic studies of derivatives 2, 6, 7, 11, 19, and 20 were presented.

  DOI：

  10.1007/s00044-013-0740-z

文献信息

• Synthesis and structure evaluation of new complex butylarylpiperazin-1-yl derivatives
  作者：Daniel Szulczyk、Anna Bielenica、Michał A. Dobrowolski、Łukasz Dobrzycki、Mariola Krawiecka、Bożena Kuran、Marta Struga

  DOI：10.1007/s00044-013-0740-z

  日期：2014.3

  A series of arylpiperazine derivatives of 1,16-diphenyl-19-azahexacyclo-[14.5.1.0(2,15).0(3,8).0(9,14).0(17,21)]docosa-2,3,5,7,8,9,11,13,14-nonaene-18,20,22-trione and 4,10-diphenyl-1H,2H,3H,5H-indeno[1,2-f]isoindole-1,3,5-trione was synthesized. The pharmacological profile of compound 4 at the 5-HT1A receptor was measured by binding assay. The title compounds were tested in cell-based assay against the human immunodeficiency virus type-1. The X-ray crystallographic studies of derivatives 2, 6, 7, 11, 19, and 20 were presented.