methyl 1-benzyl-4-carboxypiperazine

• 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: methyl 1-benzyl-4-carboxypiperazine
• 英文别名: 1-benzyl-4-carbmethoxypiperazine；methyl 4-benzylpiperazine-1-carboxylate；1-carbomethoxy-4-benzylpiperazine
• 化学式: C₁₃H₁₈N₂O₂
• mdl: MFCD03367900
• 分子量: 234.298
• InChiKey: WGMBNPTVACSYJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.461
• 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：

  methyl 1-benzyl-4-carboxypiperazine 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 反应 48.0h， 生成 N-哌嗪甲酸乙酯
  参考文献：
  名称：

  [EN] BENZOPIPERIDINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF CANCER AND HEMOGLOBINOPATHIES
  [FR] DÉRIVÉS DE BENZOPIPÉRIDINE ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER ET DES HÉMOGLOBINOPATHIES

  摘要：

  公式I的化合物：（I）其中：n为1或2；p为0或1；R1a、R1b、R1c和R1d分别独立选择自H、卤素、C1-4烷基、C1-4氟烷基、C3-4环烷基、C1-4烷氧基、NH-C1-4烷基和氰基；R2a和R2b分别独立选择自以下组成的一种：（i）F；（ii）H；（iii）Me；和（iv）CH2OH；R2c和R2d分别独立选择自以下组成的一种：（i）F；（ii）H；（iii）Me；和（iv）CH2OH；R2e为H或Me；R3a和R3b分别独立选择自H和Me；R4为H或Me；R5为H或Me；R6a和R6b分别独立选择自H和Me；A为（IIa），其中R7a从N-连接的含N的C5-7杂环烷基和（A）中选择；或（ii）（IIb），其中X从CH2、NH和O中选择，R8a和R8b中的一个从CI和乙氧基中选择，另一个为H。

  公开号：

  WO2017153520A1
• 作为产物：
  描述：

  1-苄基哌嗪 、 氯甲酸甲酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以80%的产率得到methyl 1-benzyl-4-carboxypiperazine
  参考文献：
  名称：

  [EN] BENZOPIPERIDINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF CANCER AND HEMOGLOBINOPATHIES
  [FR] DÉRIVÉS DE BENZOPIPÉRIDINE ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER ET DES HÉMOGLOBINOPATHIES

  摘要：

  公式I的化合物：（I）其中：n为1或2；p为0或1；R1a、R1b、R1c和R1d分别独立选择自H、卤素、C1-4烷基、C1-4氟烷基、C3-4环烷基、C1-4烷氧基、NH-C1-4烷基和氰基；R2a和R2b分别独立选择自以下组成的一种：（i）F；（ii）H；（iii）Me；和（iv）CH2OH；R2c和R2d分别独立选择自以下组成的一种：（i）F；（ii）H；（iii）Me；和（iv）CH2OH；R2e为H或Me；R3a和R3b分别独立选择自H和Me；R4为H或Me；R5为H或Me；R6a和R6b分别独立选择自H和Me；A为（IIa），其中R7a从N-连接的含N的C5-7杂环烷基和（A）中选择；或（ii）（IIb），其中X从CH2、NH和O中选择，R8a和R8b中的一个从CI和乙氧基中选择，另一个为H。

  公开号：

  WO2017153520A1

文献信息

• 1-piperazinocarboxylates and pharmaceutical compositions containing them
  申请人：——

  公开号：US04624953A1

  公开（公告）日：1986-11-25

  Compounds having the general formula ##STR1## as herein defined and pharmaceutically acceptable acid addition salts thereof. Pharmaceutical compositions containing said compounds. Methods of treatment of humans and animals by such compounds and compositions.

  具有一般式##STR1##的化合物及其药学上可接受的酸盐。含有上述化合物的药物组合物。使用这些化合物和组合物治疗人类和动物的方法。
• Method of treating aggressive behavior and psychotic conditions
  申请人：AB Ferrosan

  公开号：US04656175A1

  公开（公告）日：1987-04-07

  This invention relates to a method for treating human beings and animals suffering from mental disorders comprising administering to said human beings and animals an effective amount of a compound for the treatment of such mental disorders comprising a compound having the formula ##STR1## wherein R is alkyl straight or branch chained having from 1 to 10 carbon atoms, cycloalkyl having from 3 to 8 carbon atoms, aralkyl having from 7 to 9 carbon atoms or phenyl unsubstituted or substituted by one to three F, Cl, Br, lower alkyl having from 1 to 5 carbon atoms, lower alkoxy having from 1 to 5 carbon atoms, alkylenedioxy having from 1 to 3 carbon atoms, --CF.sub.3 or --CN substituents, R.sub.1 -R.sub.4 are independently H, CH.sub.3, C.sub.2 H.sub.5 with cis or trans configuration provided that only two of them are other than hydrogen, and pharmaceutically acceptable salts thereof.

  本发明涉及一种治疗人类和动物精神障碍的方法，包括向该人类和动物施用治疗精神障碍的化合物的有效量，该化合物包括具有以下式子的化合物：##STR1##其中R是直链或支链烷基，其碳原子数为1到10个，环烷基，其碳原子数为3到8个，芳基烷基，其碳原子数为7到9个，或苯基，未取代或被1到3个F、Cl、Br、低碳原子数为1到5个的低烷基、低烷氧基、1到3个碳原子的烷基二氧基、--CF.sub.3或--CN取代基取代，R.sub.1 - R.sub.4独立地是H、CH.sub.3、C.sub.2 H.sub.5，具有顺式或反式配置，只有其中两个不是氢，以及其药学上可接受的盐。
• Benzopiperdine derivatives and their use in the treatment of cancer and hemoglobinopathies
  申请人：CTXT PTY LTD

  公开号：US10787434B2

  公开（公告）日：2020-09-29

  A compound of formula I: (I) wherein: n is 1 or 2; p is 0 or 1; R1a, R1b, R1c and R1d are independently selected from H, halo, C1-4 alkyl, C1-4 fluoroalkyl, C3-4 cycloalkyl, C1-4 alkyloxy, NH—C1-4 alkyl and cyano; R2a and R2b are independently selected from the group consisting of: (i) F; (ii) H; (iii) Me; and (iv) CH2OH; R2c and R2d are independently selected from the group consisting of: (i) F; (ii) H; (iii) Me; and (iv) CH2OH; R2e is H or Me; R3a and R3b are independently selected from H and Me; R4 is either H or Me; R5 is either H or Me; R6a and R6b are independently selected from H and Me; A is either (IIa), where R7a is selected from N-linked N-containing C5-7 heterocycyl and (A); or (ii) (IIb), where X is selected from CH2, NH and O, one of R8a and R8b is selected from CI and ethoxy and the other of R8a and R8b is H.

  式 I 的化合物：(I) 其中：n 是 1 或 2；p 是 0 或 1；R1a、R1b、R1c 和 R1d 独立选自 H、卤素、C1-4 烷基、C1-4 氟烷基、C3-4 环烷基、C1-4 烷氧基、NH-C1-4 烷基和氰基；R2a 和 R2b 独立选自以下组：(i) F；(ii) H；(iii) Me；和(iv) CH2OH；R2c 和 R2d 独立选自以下组：(i) F；(ii) H；(iii) Me；和(iv) CH2OH；R2e 是 H 或 Me；R3a 和 R3b 独立选自 H 和 Me；R4 是 H 或 Me；R2e 是 H 或 Me：(i) F；(ii) H；(iii) Me；和 (iv) CH2OH；R2e 是 H 或 Me；R3a 和 R3b 独立选自 H 和 Me；R4 是 H 或 Me；R5 是 H 或 Me；R6a 和 R6b 独立选自 H 和 Me；A为(IIa)，其中R7a选自N-连接的含N的C5-7杂环基和(A)；或(ii)(IIb)，其中X选自CH2、NH和O，R8a和R8b中的一个选自CI和乙氧基，R8a和R8b中的另一个为H。
• 1-Alkyl-1-methylpiperazine-1,4-diium salts: Synthetic, acid–base, XRD-analytical, FT-IR, FT-Raman spectral and quantum chemical study
  作者：Dana Němečková、Y. Sheena Mary、C. Yohannan Panicker、Hema Tresa Varghese、Christian Van Alsenoy、Markéta Procházková、Pavel Pazdera、Abdulaziz A. Al-Saadi

  DOI：10.1016/j.molstruc.2015.03.051

  日期：2015.8

  We report the preparation and results of vibrational spectral analysis, which were obtained using both FT-IR and FT-Raman spectroscopy, for three 1-alkyl-1-methylpiperazine-1,4-diium salts (AMPSs), where alkyl is benzyl 4a, n-octadecyl 4b, and methyl 4c, respectively. These were prepared by multistep synthesis from piperazine. The acid base study of AMPSs was performed and corresponding acid base constants were obtained. Single crystals of AMPSs suitable for XRD-analysis were obtained and analyzed. The complete vibrational assignments of wavenumbers were made on the basis of a potential energy distribution. The HOMO and LUMO analysis was used to determine the charge transfer within the molecules. The calculated first hyperpolarizabilities of AMPSs 4a-4c are 48.34, 57.77 and 123.41 times that of urea. As can be seen from the MEP plots, the negative electrostatic potential regions are mainly localized over the chlorine and oxygen atoms for compounds 4a and 4b and chlorine and iodine atoms of compound 4c, and are possible sites for electrophilic attack. (C) 2015 Elsevier B.V. All rights reserved.
• 1-Piperazinocarboxylates, process for their preparation and pharmaceutical compositions containing them
  申请人：AB Ferrosan

  公开号：EP0080992B1

  公开（公告）日：1987-07-15