[6-(1-Propan-2-ylpiperidin-4-yl)oxynaphthalen-1-yl]-pyrrolidin-1-ylmethanone | 1048954-90-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [6-(1-Propan-2-ylpiperidin-4-yl)oxynaphthalen-1-yl]-pyrrolidin-1-ylmethanone
• CAS: 1048954-90-0
• 化学式: C₂₃H₃₀N₂O₂
• 分子量: 366.503
• InChiKey: DCIFTBTYUMRCRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-异丙基-4-哌啶醇 、 (6-Hydroxynaphthalen-1-yl)(pyrrolidin-1-yl)methanone 在 偶氮二甲酸二叔丁酯 作用下， 以 四氢呋喃 为溶剂， 生成 [6-(1-Propan-2-ylpiperidin-4-yl)oxynaphthalen-1-yl]-pyrrolidin-1-ylmethanone
  参考文献：
  名称：

  Refinement of histamine H3 ligands pharmacophore model leads to a new class of potent and selective naphthalene inverse agonists

  摘要：

  The refinement of our original five point pharmacophore model for the H(3) receptor with the addition of a new acceptor feature is presented. The importance of this new acceptor feature for the binding and the selectivity against H(1), H(2) and H(4) has been validated using a newly synthesized naphthalene series. With the SAR deduced from several hundred naphthalene derivatives in various sub-classes the specific role of each pharmacophoric feature, by varying the geometry, size and charge of the molecules, was elucidated. This led to the discovery of a highly potent and selective new compounds series. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.062