3-(3,4-二氯苯基)哌嗪-2-酮 | 334477-10-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 3-(3,4-二氯苯基)哌嗪-2-酮
• 英文名称: 3-(3,4-Dichlorophenyl)piperazin-2-one
• CAS: 334477-10-0
• 化学式: C₁₀H₁₀Cl₂N₂O
• 分子量: 245.108
• InChiKey: PYBLTGJGVAFJCT-UHFFFAOYSA-N

物化性质

• 沸点：
  448.7±45.0 °C(Predicted)
• 密度：
  1.338±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  41.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  3-(3,4-二氯苯基)哌嗪-2-酮 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 生成 2-(3,4-二氯苯基)-哌嗪
  参考文献：
  名称：

  Synthesis and NK1/NK2 binding activities of a series of diacyl-substituted 2-arylpiperazines

  摘要：

  The synthesis and binding affinity for hNK(1) and hNK(2) receptors of a series of diacyl substituted 2-aryl piperazines are described. SAR evaluation led to the racemic derivative 11g as an apparent dual inhibitor. Chiral chromatographic separation of 11g led to the observation that NK1 activity was shown by one enantiomer (13a) and NK2 activity was shown by the other enantiomer (13b). X-ray crystallographic analysis of the crystalline di-BOC derivative of the NK2, active piperazine (15) showed that the 2R configuration was associated with NK2 activity. Further derivatization indicated that dual NK1/NK2 activity could be built into the 2R series. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00645-5
• 作为产物：
  描述：

  3,4-二氯苯乙酸甲酯 在 N-溴代丁二酰亚胺(NBS) 作用下， 生成 3-(3,4-二氯苯基)哌嗪-2-酮
  参考文献：
  名称：

  Synthesis and NK1/NK2 binding activities of a series of diacyl-substituted 2-arylpiperazines

  摘要：

  The synthesis and binding affinity for hNK(1) and hNK(2) receptors of a series of diacyl substituted 2-aryl piperazines are described. SAR evaluation led to the racemic derivative 11g as an apparent dual inhibitor. Chiral chromatographic separation of 11g led to the observation that NK1 activity was shown by one enantiomer (13a) and NK2 activity was shown by the other enantiomer (13b). X-ray crystallographic analysis of the crystalline di-BOC derivative of the NK2, active piperazine (15) showed that the 2R configuration was associated with NK2 activity. Further derivatization indicated that dual NK1/NK2 activity could be built into the 2R series. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00645-5

文献信息

• Novel diazepan derivatives
  申请人：Aebi Johannes

  公开号：US20070249589A1

  公开（公告）日：2007-10-25

  The invention is concerned with novel diazepan derivatives of formula (I) wherein A, X, R 3 , R 4 , R 5 , R 6 , R 8 , R 9 , R 10 , R 11 , R 12 , R 13 , m and n are as defined in the description and in the claims, as well as physiologically acceptable salts thereof. These compounds are antagonists of CCR-2 receptor, CCR-5 receptor and/or CCR-3 receptor and can be used as medicaments.

  这项发明涉及式（I）的新型二氮杂环己烷衍生物，其中A、X、R3、R4、R5、R6、R8、R9、R10、R11、R12、R13、m和n的定义如描述和索赔中所述，以及其生理上可接受的盐。这些化合物是CCR-2受体、CCR-5受体和/或CCR-3受体的拮抗剂，可用作药物。
• Chemical compounds
  申请人：——

  公开号：US20030028021A1

  公开（公告）日：2003-02-06

  The invention relates to piperazine derivatives, to processes for their preparation, to pharmaceutical compositions containing them, and to their medical use. The novel compounds are antagonists of tachykinins, including substance P and other neurokinins.

  本发明涉及哌嗪衍生物、其制备方法、包含它们的制药组合物以及它们的医疗用途。这些新化合物是缓解速激肽素（包括物质P和其他神经激肽素）的拮抗剂。
• Chemical Compounds
  申请人：Alvaro Giuseppe

  公开号：US20080249108A1

  公开（公告）日：2008-10-09

  The invention relates to methods for the treatment of medical conditions comprising administering an effective amount of a compound of formula (I): wherein all variables are as defined herein.

  本发明涉及治疗医疗状况的方法，包括给予公式（I）化合物的有效量：其中所有变量在此定义。
• Piperazine compounds and pharmaceutical compositions containing them.
  申请人：GLAXO GROUP LIMITED

  公开号：EP1454901A1

  公开（公告）日：2004-09-08

  A composition comprising a compound of formula (I) wherein R represents a halogen atom or a C1-4 alkyl group; R1 represents hydrogen or a C1-4 alkyl group; R2 represents hydrogen, a C1-4 alkyl, C2-6 alkenyl_or a C3-7 cycloalkyl group; or R1 and R2 together with nitrogen and carbon atom to which they are attached respectively represent a 5-6 membered heterocyclic group; R3 represents a trifluoromethyl, a C1-4 alkyl, a C1-4 alkoxy, a trifluoromethoxy or a halogen group; R4 represents hydrogen, a (CH2)qR7 or a (CH2)rCO(CH2)pR7 group; R5 represents hydrogen, a C1-4 alkyl or a COR6 group; R7 represents hydrogen, hydroxy or NR8R9 wherein R8 and R9 represent independently hydrogen or C1-4 alkyl optionally substituted by hydroxy, or by amino; R10 represents hydrogen, a C1-4 alkyl group or R10 together with R2 represents a a C3-7 cycloalkyl group; m is zero or an integer from 1 to 3; n is zero or an integer from 1 to 3; both p and r are independently zero or an integer from 1 to 4; q is an integer from 1 to 4; provided that, when R1 and R2 together with nitrogen and carbon atom to which they are attached respectively represent a 5 to 6 membered heterocyclic group, i) m is 1 or 2; ii) when m is 1, R is not fluorine and iii) when m is 2, the two substituents R are not both fluorine, or pharmaceutically acceptable salts or solvates thereof and a selective serotonin reuptake inhibitor.

  一种包含式 (I) 化合物的组合物 其中 R 代表卤素原子或 C1-4 烷基； R1 代表氢或 C1-4 烷基 R2 代表氢、C1-4 烷基、C2-6 烯基或 C3-7 环烷基；或 R1 和 R2 与它们分别连接的氮原子和碳原子一起代表 5-6 位杂环基团； R3 代表三氟甲基、C1-4 烷基、C1-4 烷氧基、三氟甲氧基或卤素基团； R4 代表氢、(CH2)qR7 或 (CH2)rCO(CH2)pR7 基团； R5 代表氢、C1-4 烷基或 COR6 基团； R7 代表氢、羟基或 NR8R9，其中 R8 和 R9 独立地代表氢或任选被羟基或氨基取代的 C1-4 烷基； R10 代表氢、C1-4 烷基或 R10 与 R2 一起代表 C3-7 环烷基； m 为零或 1 至 3 的整数； n 为零或 1 至 3 的整数； p 和 r 独立地均为零或 1 至 4 的整数； q 为 1 至 4 的整数；条件是 当 R1 和 R2 与氮原子和它们分别连接的碳原子一起代表 5 至 6 位杂环基团时，i) m 为 1 或 2；ii) 当 m 为 1 时，R 不为氟，iii) 当 m 为 2 时，两个取代基 R 不同时为氟，或其药学上可接受的盐或溶液，以及选择性 5-羟色胺再摄取抑制剂。
• Piperazine compounds
  申请人：GLAXO GROUP LIMITED

  公开号：EP1460066A1

  公开（公告）日：2004-09-22

  The present invention relates to piperazine derivatives of formula (I) wherein R represents a halogen atom or a C1-4 alkyl group; R1 represents hydrogen or a C1-4 alkyl group; R2 represents hydrogen, a C1-4 alkyl, C2-6 alkenyl_or a C3-7 cycloalkyl group; or R1 and R2 together with nitrogen and carbon atom to which they are attached respectively represent a 5-6 membered heterocyclic group; R3 represents a trifluoromethyl, a C1-4 alkyl, a C1-4 alkoxy, a trifluoromethoxy or a halogen group; R4 represents hydrogen, a (CH2)qR7 or a (CH2)rCO(CH2)pR7 group; R5 represents hydrogen, a C1-4 alkyl group; R7 represents hydrogen, hydroxy or NR8R9 wherein R8 and R9 represent independently hydrogen or C1-4 alkyl optionally substituted by hydroxy, or by amino; R10 represents hydrogen, a C1-4 alkyl I group or R10 together with R2 represents a a C3-7 cycloalkyl group; m is zero or an integer from 1 to 3; n is zero or an integer from 1 to 3; both p and r are independently zero or an integer from 1 to 4; q is an integer from 1 to 4; provided that, when R1 and R2 together with nitrogen and carbon atom to which they are attached respectively represent a 5 to 6 membered heterocyclic group, i) m is 1 or 2; ii) when m is 1, R is not fluorine and iii) when m is 2, the two substituents R are not both fluorine, and pharmaceutically acceptable salts. and solvates thereof.

  本发明涉及式 (I) 的哌嗪衍生物 其中 R 代表卤素原子或 C1-4 烷基； R1 代表氢或 C1-4 烷基 R2 代表氢、C1-4 烷基、C2-6 烯基或 C3-7 环烷基；或 R1 和 R2 与它们分别连接的氮原子和碳原子一起代表 5-6 位杂环基团； R3 代表三氟甲基、C1-4 烷基、C1-4 烷氧基、三氟甲氧基或卤素基团； R4 代表氢、(CH2)qR7 或 (CH2)rCO(CH2)pR7 基团； R5 代表氢、C1-4 烷基； R7 代表氢、羟基或 NR8R9，其中 R8 和 R9 独立地代表氢或任选被羟基或氨基取代的 C1-4 烷基； R10 代表氢、C1-4 烷基 I 基团或 R10 与 R2 一起代表 C3-7 环烷基； m为零或 1 至 3 的整数；n 为零或 1 至 3 的整数；p 和 r 独立地均为零或 1 至 4 的整数；q 为 1 至 4 的整数；条件是，当 R1 和 R2 与氮和它们分别连接的碳原子一起代表 5 至 6 位杂环基团时，i) m 为 1 或 2；ii) 当 m 为 1 时，R 不是氟，iii) 当 m 为 2 时，两个取代基 R 不是都是氟，以及药学上可接受的盐。及其溶剂。