| 1099794-75-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• CAS: 1099794-75-8
• 化学式: C₃₂H₃₃N₃O₃
• 分子量: 507.632
• InChiKey: MINICEDDPKMJMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.56
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  56.59
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 、 氢气 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 以93%的产率得到
  参考文献：
  名称：

  Analogs of methyl-piperidinopyrazole (MPP): Antiestrogens with estrogen receptor α selective activity

  摘要：

  Methyl-piperidino-pyrazole (MPP), an estrogen receptor alpha (ER alpha)-selective antagonist we developed, has a basic side chain (BSC) attached to an ER alpha-selective agonist ligand, methyl-pyrazole-triol (MPT) through an ether linkage. To remove the possibility that metabolic cleavage of the BSC in MPP would regenerate MPT, we have replaced the N-piperidinylethoxy moiety with an N-piperidinylpropyl group, giving MPrP. This new analog retains the high ERa-selective binding affinity and antagonist potency of MPP. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.006
• 作为产物：
  描述：

  哌啶 、 在 二甲基氯化铝 作用下， 以 二氯甲烷 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  Analogs of methyl-piperidinopyrazole (MPP): Antiestrogens with estrogen receptor α selective activity

  摘要：

  Methyl-piperidino-pyrazole (MPP), an estrogen receptor alpha (ER alpha)-selective antagonist we developed, has a basic side chain (BSC) attached to an ER alpha-selective agonist ligand, methyl-pyrazole-triol (MPT) through an ether linkage. To remove the possibility that metabolic cleavage of the BSC in MPP would regenerate MPT, we have replaced the N-piperidinylethoxy moiety with an N-piperidinylpropyl group, giving MPrP. This new analog retains the high ERa-selective binding affinity and antagonist potency of MPP. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.006