[6-羟基-2-(4-羟基苯基)-1-苯并噻吩-3-基][4-(4-异丙基-1-哌嗪基)苯基]甲酮 | 849662-80-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: [6-羟基-2-(4-羟基苯基)-1-苯并噻吩-3-基][4-(4-异丙基-1-哌嗪基)苯基]甲酮
• 英文名称: 1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]-1-[4-(4-isopropylpiperazin-1-yl)phenyl]methanone
• 英文别名: Y134；[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
• CAS: 849662-80-2
• 化学式: C₂₈H₂₈N₂O₃S
• 分子量: 472.608
• InChiKey: LQEOPHGPHCWOAC-UHFFFAOYSA-N

物化性质

• 溶解度：
  在 DMSO 中溶解度为 100 mM，在乙醇中溶解度为 100 mM

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  92.2
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  6-甲氧基-2-(4-甲氧苯基)苯并噻吩 在 palladium on activated charcoal 三氯化铝 、 甲酸铵 、 potassium carbonate 、 乙硫醇 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 、 甲醇 、 二氯甲烷 为溶剂， 反应 21.5h， 生成 [6-羟基-2-(4-羟基苯基)-1-苯并噻吩-3-基][4-(4-异丙基-1-哌嗪基)苯基]甲酮
  参考文献：
  名称：

  Benzothiophenes containing a piperazine side chain as selective ligands for the estrogen receptor α and their bioactivities in vivo

  摘要：

  The synthesis of benzothiophenes containing a piperazine side chain and their binding affinities for estrogen receptors are described. These compounds bearing piperazine side chains were identified to be high-affinity ligands with high selectivity for ER alpha subtype. They were also potent agonists in bone tissue. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.074

文献信息

• Benzothiophenes containing a piperazine side chain as selective ligands for the estrogen receptor α and their bioactivities in vivo
  作者：Chunhao Yang、Guangyu Xu、Jia Li、Xihan Wu、Bo Liu、Xueming Yan、Mingwei Wang、Yuyuan Xie

  DOI：10.1016/j.bmcl.2004.12.074

  日期：2005.3

  The synthesis of benzothiophenes containing a piperazine side chain and their binding affinities for estrogen receptors are described. These compounds bearing piperazine side chains were identified to be high-affinity ligands with high selectivity for ER alpha subtype. They were also potent agonists in bone tissue. (c) 2005 Elsevier Ltd. All rights reserved.