tert-Butyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate | 1420959-59-6

• 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: tert-Butyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate
• CAS: 1420959-59-6
• 化学式: C₁₄H₂₀N₂O₃S
• mdl: MFCD21102472
• 分子量: 296.39
• InChiKey: BXWHBKYICOQMPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.571
• 拓扑面积：
  78.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-Butyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 哌嗪-1-基-噻吩-3-基-甲酮
  参考文献：
  名称：

  Synthesis and biological evaluation of substituted 4-(thiophen-2-ylmethyl)-2H-phthalazin-1-ones as potent PARP-1 inhibitors

  摘要：

  We have developed a series of substituted 4-(thiophen-2-ylmethyl)-2H-phthalazin-1-ones as potent PARP-1 inhibitors. Preliminary biological evaluation indicated that most compounds possessed inhibitory potencies comparable to, or higher than AZD-2281. Among these compounds, 18q appeared to be the most notable one, which displayed an 8-fold improvement in enzymatic activity compared to AZD-2281. These efforts lay the foundation for our further investigation.

  DOI：

  10.1016/j.bmcl.2014.07.001
• 作为产物：
  描述：

  3-噻吩甲酸 、 N-Boc-哌嗪 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 tert-Butyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate
  参考文献：
  名称：

  Synthesis and biological evaluation of substituted 4-(thiophen-2-ylmethyl)-2H-phthalazin-1-ones as potent PARP-1 inhibitors

  摘要：

  We have developed a series of substituted 4-(thiophen-2-ylmethyl)-2H-phthalazin-1-ones as potent PARP-1 inhibitors. Preliminary biological evaluation indicated that most compounds possessed inhibitory potencies comparable to, or higher than AZD-2281. Among these compounds, 18q appeared to be the most notable one, which displayed an 8-fold improvement in enzymatic activity compared to AZD-2281. These efforts lay the foundation for our further investigation.

  DOI：

  10.1016/j.bmcl.2014.07.001

文献信息

• Synthesis and biological evaluation of substituted 4-(thiophen-2-ylmethyl)-2H-phthalazin-1-ones as potent PARP-1 inhibitors
  作者：Ling-xiao Wang、Xin-bo Zhou、Meng-liang Xiao、Ning Jiang、Feng Liu、Wen-xia Zhou、Xiao-kui Wang、Zhi-bing Zheng、Song Li

  DOI：10.1016/j.bmcl.2014.07.001

  日期：2014.8

  We have developed a series of substituted 4-(thiophen-2-ylmethyl)-2H-phthalazin-1-ones as potent PARP-1 inhibitors. Preliminary biological evaluation indicated that most compounds possessed inhibitory potencies comparable to, or higher than AZD-2281. Among these compounds, 18q appeared to be the most notable one, which displayed an 8-fold improvement in enzymatic activity compared to AZD-2281. These efforts lay the foundation for our further investigation.