4,4-二甲基哌啶 | 4045-30-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 4,4-二甲基哌啶
• 英文名称: 4,4-dimethylpiperidine
• 英文别名: 4,4-Dimethylpiperidin
• CAS: 4045-30-1
• 化学式: C₇H₁₅N
• mdl: MFCD04037433
• 分子量: 113.203
• InChiKey: IECMOFZIMWVOAS-UHFFFAOYSA-N

物化性质

• 沸点：
  145-146℃
• 密度：
  0.803±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  24.9±16.5℃
• 保留指数：
  882

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090
• WGK Germany：
  3
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  2735
• 危险性描述：
  H314
• 储存条件：
  存于室温、避光、干燥且密封的环境中。

反应信息

• 作为反应物：
  描述：

  4,4-二甲基哌啶 在 三乙胺 、 sodium hydroxide 作用下， 以 水 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 4-(4,4-二甲基哌啶-1-基)苯甲酸
  参考文献：
  名称：

  Molecular dynamics study-guided identification of cyclic amine structures as novel hydrophobic tail components of hPPARγ agonists

  摘要：

  We previously reported that a α-benzylphenylpropanoic acid-type hPPARγ-selective agonist with a piperidine ring as the hydrophobic tail part (3) exhibited sub-micromolar-order hPPARγ agonistic activity. In order to enhance the activity, we planned to carry out structural development based on information obtained from the X-ray crystal structure of hPPARγ ligand binding domain (LBD) complexed with 3. However, the shape and/or nature of the binding pocket surrounding the piperidine ring of 3 could not be precisely delineated because the structure of the omega loop of the LBD was poorly defined. Therefore, we constructed and inserted a plausible omega loop by means of molecular dynamics simulation. We then used the reconstructed LBD structure to design new mono-, bi- and tricyclic amine-bearing compounds that might be expected to show greater binding affinity for the LBD. Here, we describe synthesis and evaluation of α-benzylphenylpropanoic acid derivatives 8. As expected, most of the newly synthesized compounds exhibited more potent hPPARγ agonistic activity and greater hPPARγ binding affinity than 3. Some of these compounds also showed comparable aqueous solubility to 3.

  DOI：

  10.1016/j.bmcl.2014.06.023
• 作为产物：
  描述：

  3,3-二甲基戊二酸二乙酯 在 1,4-二氧六环 、 copper oxide-chromium oxide 作用下， 250.0 ℃ 、40.53 MPa 条件下， 生成 4,4-二甲基哌啶
  参考文献：
  名称：

  Paden; Adkins, Journal of the American Chemical Society, 1936, vol. 58, p. 2493

  摘要：

  DOI：

文献信息

• ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY
  申请人：Tamura Yuusuke

  公开号：US20120015961A1

  公开（公告）日：2012-01-19

  The present invention provides, for example, a compound of the following formula (I): wherein R 1 is substituted amino and the like, R 2 is halogen and the like, R 3 is substituted or unsubstituted lower alkyl and the like, R A and R B are each independently hydrogen, substituted or unsubstituted lower alkyl and the like, R C and R D are each independently hydrogen, substituted or unsubstituted lower alkyl, or R C and R D together with the carbon atom to which they are attached may form a substituted or unsubstituted carbocycle, and ring A is a carbocycle or a heterocycle, its pharmaceutically acceptable salt, or a solvate thereof as a therapeutic agent for diseases induced by production, secretion and/or deposition of amyloid-βproteins.

  本发明提供了以下式（I）的化合物，例如： 其中R 1 是取代氨基等， R 2 是卤素等， R 3 是取代或未取代的较低烷基等， R A 和R B 各自独立地是氢、取代或未取代的较低烷基等， R C 和R D 各自独立地是氢、取代或未取代的较低烷基，或R C 和R D 与它们连接的碳原子一起可以形成取代或未取代的碳环，以及 环A是碳环或杂环， 其药学上可接受的盐，或其溶剂合物作为由淀粉样蛋白β的产生、分泌和/或沉积引起的疾病的治疗剂。
• HEPATITIS C VIRUS INHIBITORS AND USES THEREOF IN PREPARATION OF DRUGS
  申请人：CHANGZHOU YINSHENG PHARMACEUTICAL CO., LTD.

  公开号：US20170253614A1

  公开（公告）日：2017-09-07

  A series of hepatitis C virus (HCV) inhibitors and compositions and applications thereof in the preparation of drugs for treating chronic HCV infection. Especially, a series of compounds that are used as NS5A inhibitors, and compositions and uses thereof in the preparations of drugs.

  一系列丙型肝炎病毒（HCV）抑制剂及其组合物，以及在制备用于治疗慢性HCV感染的药物时的应用。特别是一系列用作NS5A抑制剂的化合物，以及在药物制剂中的组合物和用途。
• THIOARYL SUBSTITUTED INHIBITORS OF ZINC PROTEASES AND THEIR USE
  申请人：Rossello Armando

  公开号：US20090239829A1

  公开（公告）日：2009-09-24

  There are described compounds having the general formula (I) below and their pharmaceutically acceptable salts thereof, wherein E, X, m, q, R 1 , R 2 , n and ZBG have the meanings reported in the description useful, in therapy, as inhibitors of zinc metalloproteinases.

  描述了具有下面一般式（I）的化合物及其药学上可接受的盐，其中E、X、m、q、R1、R2、n和ZBG的含义如描述中所述，在治疗中作为锌金属蛋白酶的抑制剂。
• [EN] PYRIDIN-3-YL ACETIC ACID DERIVATIVES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] DÉRIVÉS D'ACIDE PYRIDIN-3-YLE ACÉTIQUE UTILISÉS EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：VIIV HEALTHCARE UK NO 5 LTD

  公开号：WO2018127800A1

  公开（公告）日：2018-07-12

  Disclosed are compounds of Formula I, including pharmaceutically acceptable salts, pharmaceutical compositions comprising the compounds, methods for making the compounds and their use in inhibiting HIV integrase and treating those infected with HIV or AIDS. (I)

  公开了公式I的化合物，包括药用可接受的盐、包含这些化合物的药物组合物、制备这些化合物的方法，以及它们在抑制HIV整合酶和治疗HIV或艾滋病感染者中的用途。
• Indol-3-yl-carbonyl-spiro-piperidine derivatives as Vla receptor antagonists
  申请人：Bissantz Caterina

  公开号：US20070027173A1

  公开（公告）日：2007-02-01

  The invention relates to indol-3-yl-carbonyl-spiro-piperidine derivatives which act as V1a receptor antagonists and which are represented by Formula I: wherein the spiro-piperidine head group A and the residues R 1 , R 2 and R 3 are as defined herein. The invention further relates to pharmaceutical compositions containing such compounds, methods for preparing the compounds and pharmaceutical compositions, and their use in the treatment of dysmenorrhea, hypertension, chronic heart failure, inappropriate secretion of vasopressin, liver cirrhosis, nephrotic syndrome, obsessive compulsive disorder, anxious and depressive disorders.

  本发明涉及作为V1a受体拮抗剂的吲哚-3-基-甲酰基-螺环-哌啶衍生物，其由公式I表示：其中，螺环-哌啶头基A以及残基R1、R2和R3如本文所述定义。本发明进一步涉及含有此类化合物的药物组合物，制备化合物和药物组合物的方法，以及它们在治疗痛经、高血压、慢性心力衰竭、血管升压素不适当分泌、肝硬化、肾病综合征、强迫症、焦虑和抑郁障碍中的用途。