N-(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-yl)nicotinamide | 1012042-35-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: N-(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-yl)nicotinamide
• 英文别名: N-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
• CAS: 1012042-35-1
• 化学式: C₂₈H₂₉N₅OS
• 分子量: 483.637
• InChiKey: GFQPGTMHAHWZHS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  89.6
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  烟酰氯 、 5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-amine 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以90%的产率得到N-(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-yl)nicotinamide
  参考文献：
  名称：

  1-Aminoindanes as novel motif with potential atypical antipsychotic properties

  摘要：

  As part of an on-going effort to investigate the chemical space requirements for D-2/5-HT2A receptor antagonists as atypical antipsychotics, new 1-aminoindanes were synthesized. The replacement of the heterocycle (oxindole) in ziprasidone with a carbocycle (indane) was well tolerated and was found to retain binding affinities for dopamine D-2, serotonin 5-HT2A, and serotonin 5-HT1A. Such compounds hold promise as a new chemical motif with atypical antipsychotic properties for the treatment of schizophrenia and related disorders. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.106

文献信息

• 1-Aminoindanes as novel motif with potential atypical antipsychotic properties
  作者：James M. Graham、Linda L. Coughenour、Bridget M. Barr、David L. Rock、Sham S. Nikam

  DOI：10.1016/j.bmcl.2007.11.106

  日期：2008.1

  As part of an on-going effort to investigate the chemical space requirements for D-2/5-HT2A receptor antagonists as atypical antipsychotics, new 1-aminoindanes were synthesized. The replacement of the heterocycle (oxindole) in ziprasidone with a carbocycle (indane) was well tolerated and was found to retain binding affinities for dopamine D-2, serotonin 5-HT2A, and serotonin 5-HT1A. Such compounds hold promise as a new chemical motif with atypical antipsychotic properties for the treatment of schizophrenia and related disorders. (c) 2007 Elsevier Ltd. All rights reserved.