[6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(2-nitro-benzoyl)-piperazin-1-yl]-phenyl}-methanone | 849662-56-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(2-nitro-benzoyl)-piperazin-1-yl]-phenyl}-methanone
• CAS: 849662-56-2
• 化学式: C₃₄H₂₉N₃O₆S
• 分子量: 607.687
• InChiKey: FUHQYPYVJVMKET-UHFFFAOYSA-N

物化性质

• 沸点：
  846.3±65.0 °C(Predicted)
• 密度：
  1.330±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.69
• 重原子数：
  44.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  102.22
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(2-nitro-benzoyl)-piperazin-1-yl]-phenyl}-methanone 在 三氯化铝 、 乙硫醇 作用下， 生成 (4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thiophene-3-carbonyl]-phenyl}-piperazin-1-yl)-(2-nitro-phenyl)-methanone
  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
• 作为产物：
  描述：

  [4-(4-Benzyl-piperazin-1-yl)-phenyl]-[6-methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-methanone 在 palladium on activated charcoal TEA 、 甲酸铵 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.5h， 生成 [6-Methoxy-2-(4-methoxy-phenyl)-benzo[b]thiophen-3-yl]-{4-[4-(2-nitro-benzoyl)-piperazin-1-yl]-phenyl}-methanone
  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