(4-甲基苯基)(4-{[(2-甲基-2-丙基)氧基]羰基}-1-哌嗪基)乙酸

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: (4-甲基苯基)(4-{[(2-甲基-2-丙基)氧基]羰基}-1-哌嗪基)乙酸
• 英文名称: 4-(Carboxy-p-tolyl-methyl)-piperazine-1-carboxylic acid tert-butyl ester
• 英文别名: 2-(4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate
• 化学式: C₁₈H₂₆N₂O₄
• 分子量: 334.415
• InChiKey: CLCQDAVXBHICCA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  70.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (4-甲基苯基)(4-{[(2-甲基-2-丙基)氧基]羰基}-1-哌嗪基)乙酸 在 盐酸 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  The design, preparation and SAR of novel small molecule sodium (Na + ) channel blockers

  摘要：

  A parallel strategy incorporating predictive modeling of both sodium site 2 blocking activity and cytochrome P450 CYP2D6 enzyme activity as well as experimental data from ADME profiling (eADME) has been applied to the design of new small molecule sodium channel blockers. New structural motifs were identified, which combined sodium channel activity with decreased ADME liabilities. Compounds 10h (site 2, IC50=531 nM) and 7j (site 2, IC50=149 nM) were identified from two structural classes as sodium channel blockers with favorable in vitro eADME profiles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.078

文献信息

• [EN] GLYCINE B ANTAGONISTS<br/>[FR] ANTAGONISTES DE LA GLYCINE B
  申请人：MERZ PHARMA GMBH & CO KGAA

  公开号：WO2012164085A1

  公开（公告）日：2012-12-06

  The invention relates to 2(1H)-quinolinone derivatives of formula (I) as well as their pharmaceutically acceptable salts. The invention further relates to a process for the preparation of such compounds. The compounds of the invention are glycine B antagonists and are therefore useful for the control and prevention of various disorders, including neurological disorders.

  该发明涉及公式（I）的2（1H）-喹啉酮衍生物及其药用可接受的盐。该发明还涉及一种制备此类化合物的方法。该发明的化合物是甘氨酸B拮抗剂，因此对于控制和预防各种疾病，包括神经系统疾病，具有用途。
• The design, preparation and SAR of novel small molecule sodium (Na + ) channel blockers
  作者：Mark A Ashwell、Jean-Marc Lapierre、Alan Kaplan、Jenny Li、Christopher Marr、Jin Yuan

  DOI：10.1016/j.bmcl.2004.02.078

  日期：2004.5

  A parallel strategy incorporating predictive modeling of both sodium site 2 blocking activity and cytochrome P450 CYP2D6 enzyme activity as well as experimental data from ADME profiling (eADME) has been applied to the design of new small molecule sodium channel blockers. New structural motifs were identified, which combined sodium channel activity with decreased ADME liabilities. Compounds 10h (site 2, IC50=531 nM) and 7j (site 2, IC50=149 nM) were identified from two structural classes as sodium channel blockers with favorable in vitro eADME profiles. (C) 2004 Elsevier Ltd. All rights reserved.