1-[4-(3-Thiophen-2-yl-isoxazol-5-yl)-butyl]-4-o-tolyl-piperazine

• 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: 1-[4-(3-Thiophen-2-yl-isoxazol-5-yl)-butyl]-4-o-tolyl-piperazine
• 英文别名: 1-[4-(3-Thiophen-2-yl-isoxazol-5-yl)-butyl]-4-o-tolyl-piperazine; hydrochloride；5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole
• 化学式: C₂₂H₂₇N₃OS
• 分子量: 381.542
• InChiKey: BNLMWAKHHJZPTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  60.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  噻酚-2-甲醛肟 在 吡啶 、 N-氯代丁二酰亚胺 、 molecular sieve 、 silica gel 、 三乙酰氧基硼氢化钠 、 三乙胺 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.5h， 生成 1-[4-(3-Thiophen-2-yl-isoxazol-5-yl)-butyl]-4-o-tolyl-piperazine
  参考文献：
  名称：

  Design and synthesis of a piperazinylalkylisoxazole library for subtype selective dopamine receptor ligands

  摘要：

  A piperazinylbutylisoxazole libary was designed, synthesized and screened for the binding affinities to dopamine D-2, D-3, and D-4 receptors. Several ligands were identified to possess high binding affinity and selectivity for the D-3 and D-4 receptors over the D-2 receptor. Compounds 6s and 6t showed K-i values of 2.6 nM and 3.9 nM for the D-3 receptor with 46- and 50-fold selectivity over the D-3 receptor, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00179-8

文献信息

• Design and synthesis of a piperazinylalkylisoxazole library for subtype selective dopamine receptor ligands
  作者：Mi Young Cha、Byung Chul Choi、Kyung Ho Kang、Ae Nim Pae、Kung Il Choi、Yong Seo Cho、Hun Yeong Koh、Hee-Yoon Lee、Daeyoung Jung、Jae Yang Kong

  DOI：10.1016/s0960-894x(02)00179-8

  日期：2002.5

  A piperazinylbutylisoxazole libary was designed, synthesized and screened for the binding affinities to dopamine D-2, D-3, and D-4 receptors. Several ligands were identified to possess high binding affinity and selectivity for the D-3 and D-4 receptors over the D-2 receptor. Compounds 6s and 6t showed K-i values of 2.6 nM and 3.9 nM for the D-3 receptor with 46- and 50-fold selectivity over the D-3 receptor, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.