benzyl 4-iso-butylpiperazine-1-carboxylate | 629625-93-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzyl 4-iso-butylpiperazine-1-carboxylate
• 英文别名: benzyl 4-isobutyl-1-piperazinecarboxylate；benzyl 4-(2-methylpropyl)piperazine-1-carboxylate
• CAS: 629625-93-0
• 化学式: C₁₆H₂₄N₂O₂
• 分子量: 276.379
• InChiKey: IEJFGKBOAMFJRL-UHFFFAOYSA-N

物化性质

• 沸点：
  381.2±42.0 °C(Predicted)
• 密度：
  1.071±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.562
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  benzyl 4-iso-butylpiperazine-1-carboxylate 在 palladium-carbon 氢气 、 palladium-carbon 作用下， 以 乙醇 为溶剂， 25.0 ℃ 、13.51 MPa 条件下， 反应 12.0h， 以to give the title compound (610 mg) as a colorless oil的产率得到N-异丁基哌嗪
  参考文献：
  名称：

  Physiologically active substances

  摘要：

  本发明涉及一种由以下式（I）表示的化合物：（其中，R3、R6、R7和R21彼此相同或不同，每个代表羟基等），其药学上可接受的盐或水合物。本发明的化合物（I）抑制血管生成，特别是在缺氧条件下抑制VEGF的产生，可用作治疗实体癌的治疗剂。

  公开号：

  US07619100B2
• 作为产物：
  描述：

  1-苄基 4-叔丁基 哌嗪-1,4-二羧酸 在 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 6.0h， 生成 benzyl 4-iso-butylpiperazine-1-carboxylate
  参考文献：
  名称：

  Discovery of 2-substituted 1 H -benzo[ d ]immidazole-4-carboxamide derivatives as novel poly(ADP-ribose)polymerase-1 inhibitors with in vivo anti-tumor activity

  摘要：

  Novel 1H-benzo[d]immidazole-4-carboxamide derivatives bearing five-membered or six-membered N-heterocyclic moieties at the 2-position were designed and synthesized as PARP-1 inhibitors. Structure activity relationships were conducted and led to a number of potent PARP-1 inhibitors having IC50 values in the single or double digit nanomolar level. Some potent PARP-1 inhibitors also had similar inhibitory activities against PARP-2. Among all the synthesized compounds, compound 10a and 11e displayed strong potentiation effects on temozolomide (TMZ) in MX-1 cells (PF50 = 7.10, PF50 = 4.17). In vivo tumor growth inhibition was investigated using compound 10a in combination with TMZ, and it was demonstrated that compound 10a could strongly potentiate the cytotoxicity of TMZ in MX-1 xenograft tumor model. Two co-crystal structures of compounds 11b and 15e complexed with PARP-1 were achieved and demonstrated a unique binding mode of these benzo-imidazole derivatives. (C) 2017 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2017.03.013

文献信息

• 2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE DERIVATIVE AND MEDICINAL COMPOSITION
  申请人：Wakamoto Pharmaceutical Co., Ltd.

  公开号：EP1820799A1

  公开（公告）日：2007-08-22

  The present invention has its object to provide a 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine derivative represented with the Formula (1) , or the pharmaceutically acceptable salt, which is effective as a therapeutic and prophylactic agent for diabetes, diabetic nephropathy, or glomerulosclerosis.

  本发明的目的是提供一种用化学式（1）表示的2,3,4,5-四氢-1H-1,5-苯二氮䓬衍生物，或其药学上可接受的盐，作为治疗和预防糖尿病、糖尿病肾病或肾小球硬化的药剂。
• Novel physiologically active substances
  申请人：Kotake Yoshihiko

  公开号：US20060009439A1

  公开（公告）日：2006-01-12

  The present invention relates to a compound represented by the formula (I): (wherein, R 3 , R 6 , R 7 and R 21 are the same as or different from one another and each represents a hydroxyl group etc.), a pharmacologically acceptable salt thereof or a hydrate of them. The compound (I) of the present invention suppresses angiogenesis, in particular, suppresses VEGF production in a hypoxic condition and is useful as a therapeutic agent for treating solid cancer.

  本发明涉及一种由以下式（I）表示的化合物：（其中，R3、R6、R7和R21彼此相同或不同，且每个代表羟基等），其药学上可接受的盐或水合物。本发明的化合物（I）抑制血管生成，特别是在缺氧条件下抑制VEGF的产生，并且可用作治疗实体癌的治疗剂。
• NOVEL PHYSIOLOGICALLY ACTIVE SUBSTANCES
  申请人：KOTAKE Yoshihiko

  公开号：US20080255146A1

  公开（公告）日：2008-10-16

  The present invention relates to a compound represented by the formula (I): (wherein, R 3 , R 6 , R 7 and R 21 are the same as or different from one another and each represents a hydroxyl group etc.), a pharmacologically acceptable salt thereof or a hydrate of them. The compound (I) of the present invention suppresses angiogenesis, in particular, suppresses VEGF production in a hypoxic condition and is useful as a therapeutic agent for treating solid cancer.

  本发明涉及一种由式(I)表示的化合物：（其中，R3、R6、R7和R21相同或不同，每个代表羟基等），其药学上可接受的盐或水合物。本发明的化合物(I)抑制血管生成，特别是在低氧条件下抑制VEGF的产生，并且可用作治疗实体癌的治疗剂。
• Physiologically active substances
  申请人：Mercian Corporation

  公开号：US07619100B2

  公开（公告）日：2009-11-17

  The present invention relates to a compound represented by the formula (I): (wherein, R3, R6, R7 and R21 are the same as or different from one another and each represents a hydroxyl group etc.), a pharmacologically acceptable salt thereof or a hydrate of them. The compound (I) of the present invention suppresses angiogenesis, in particular, suppresses VEGF production in a hypoxic condition and is useful as a therapeutic agent for treating solid cancer.

  本发明涉及一种由以下式（I）表示的化合物：（其中，R3、R6、R7和R21彼此相同或不同，每个代表羟基等），其药学上可接受的盐或水合物。本发明的化合物（I）抑制血管生成，特别是在缺氧条件下抑制VEGF的产生，可用作治疗实体癌的治疗剂。
• NOVEL PHYSIOLGICALLY ACTIVE SUBSTANCES
  申请人：MERCIAN CORPORATION

  公开号：EP1508570A1

  公开（公告）日：2005-02-23

  The present invention relates to a compound represented by the formula (I): (wherein, R3, R6, R7 and R21 are the same as or different from one another and each represents a hydroxyl group etc.), a pharmacologically acceptable salt thereof or a hydrate of them. The compound (I) of the present invention suppresses angiogenesis, in particular, suppresses VEGF production in a hypoxic condition and is useful as a therapeutic agent for treating solid cancer.

  本发明涉及由式(I)代表的化合物： (其中，R3、R6、R7 和 R21 彼此相同或不同，且各自代表羟基等）、其药理学上可接受的盐或它们的水合物。本发明的化合物(I)可抑制血管生成，特别是在缺氧条件下抑制血管内皮生长因子的产生，可作为治疗实体癌的治疗剂。