2-(4-氯苯)-2-哌啶-1-基乙胺 1盐酸盐 | 914207-57-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(4-氯苯)-2-哌啶-1-基乙胺 1盐酸盐
• 中文别名: 2-(4-氯苯)-2-哌啶-1-基乙胺1HCL；2-(4-氯苯)-2-哌啶-1-基乙胺1盐酸盐
• 英文名称: 2-(4-chlorophenyl)-2-piperidin-1-ylethanamine
• CAS: 914207-57-1
• 化学式: C₁₃H₁₉ClN₂
• mdl: MFCD08667748
• 分子量: 238.76
• InChiKey: SUBRFDLWSDKKPS-UHFFFAOYSA-N

物化性质

• 沸点：
  338.1±27.0 °C(Predicted)
• 密度：
  1.144±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  29.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  2-(4-氯苯)-2-哌啶-1-基乙胺 1盐酸盐 、 2-benzoylamino-3,3-dichloroacrylonitrile 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以68%的产率得到5‐(2‐(4‐chlorophenyl)‐2‐piperidin‐1‐ylethylamino)‐2‐phenyl‐1,3‐oxazole‐4‐carbonitrile
  参考文献：
  名称：

  1,3-恶唑衍生物的抗癌活性取决于其取代基的供体/受体性质

  摘要：

  合成了一系列新的1,3-恶唑衍生物，它们在第5位含有供体和受体取代基。这些物质被认为是人类肿瘤细胞系中潜在活性的抗癌药效团，其衍生自九种癌症类型，包括肺癌，结肠癌，黑色素瘤，肾癌，卵巢癌，脑癌，白血病，乳腺癌和前列腺癌。初步的体外单剂量抗癌筛选显示，第5位具有受体取代基的化合物（例如–C（O）OMe，–CN）会抑制大多数细胞系的生长，而具有供体取代基的化合物（例如–NHR位置5的-SR）实际上不抑制癌细胞系的生长。可以假定1,3-恶唑衍生物的药理活性取决于5位取代基的供体/受体性质。0，其中考虑了边界水平的相对位置（HOMO结束LUMO）。进行了量子化学建模；特殊参数φ 0为与实验结果-1,3-唑衍生物相关因素。特殊参数的量子化学计算φ 0允许通过在2位或5引入供体或受体取代基建模1,3-恶唑衍生物的药理活性这项工作可能是有益的化学家开发的潜在的生物活性的靶合成化合物。

  DOI：

  10.1002/jhet.3711

文献信息

• 5-Membered Heterocyclic Amides And Related Compounds
  申请人：H. Lundbeck A/S

  公开号：US20150005293A1

  公开（公告）日：2015-01-01

  5-Membered heterocyclic amides and related compounds are provided, of the Formula: wherein variables are as described herein. Such compounds are ligands that may be used to modulate specific receptor activity in vivo or in vitro, and are particularly useful in the treatment of conditions associated with pathological receptor activation in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and methods for using such compounds to treat such disorders are provided, as are methods for using such ligands for receptor localization studies.

  提供了公式为5-成员杂环酰胺及相关化合物：其中变量如此处所述。这些化合物是配体，可用于体内或体外调节特定受体活性，特别适用于治疗与人类、家养伴侣动物和家畜动物的病理性受体激活有关的疾病。提供了用于治疗此类疾病的制药组合物和方法，以及用于受体定位研究的该类配体的方法。
• 5-membered heterocyclic amides and related compounds
  申请人：H. Lundbeck A/S

  公开号：US09133204B2

  公开（公告）日：2015-09-15

  5-Membered heterocyclic amides and related compounds are provided, of the Formula: wherein variables are as described herein. Such compounds are ligands that may be used to modulate specific receptor activity in vivo or in vitro, and are particularly useful in the treatment of conditions associated with pathological receptor activation in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and methods for using such compounds to treat such disorders are provided, as are methods for using such ligands for receptor localization studies.

  本发明提供了5-成员杂环酰胺及其相关化合物，其化学式为：其中变量如本文所述。这些化合物是配体，可用于体内或体外调节特定受体活性，并且在治疗人类、家畜伴侣动物和畜禽动物病理性受体激活相关疾病方面特别有用。本发明还提供了用于治疗此类疾病的制药组合物和方法，以及用于受体定位研究的配体使用方法。
• [EN] 5-MEMBERED HETEROCYCLIC AMIDES AND RELATED COMPOUNDS<br/>[FR] AMIDES HETEROCYCLIQUES A 5 CHAINONS ET COMPOSES ASSOCIES
  申请人：NEUROGEN CORP

  公开号：WO2009012482A3

  公开（公告）日：2009-04-30
• In vitro activity of novel derivatives of 1,3-oxazole-4-carboxylate and 1,3-oxazole-4-carbonitrile against human cytomegalovirus
  作者：Maryna V. Kachaeva、Stepan G. Pilyo、Caroll B. Hartline、Emma A. Harden、Mark N. Prichard、Victor V. Zhirnov、Volodymyr S. Brovarets

  DOI：10.1007/s00044-019-02365-x

  日期：2019.8

  Ten 5-functionalized derivatives of 1,3-oxazole-4-carboxylate and 1,3-oxazole-4-carbonitrile were synthesized and their antiviral activities against the human cytomegalovirus (HCMV) were evaluated in vitro. Bioassays showed that seven compounds exhibited considerably higher antiviral activity (EC50:<0.05M) against a normal laboratory HCMV strain (AD-169) in human foreskin fibroblast cells than Ganciclovir (EC50=0.32M), an anti-HCMV agent in clinical use. Additionally, the HCMV-resistant isolate (GDGr K-17) was tested for sensitivity to 1,3-oxazole derivatives with most antiviral potency against the strain AD169. A one of them (5-((2-hydroxyethyl)(methyl)amino)-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile) showed very high potency (EC50:<0.05; CC50: >150 mu M, and SI50=3125) towards the resistant isolate compared to standard drugs Cidofovir (EC50=0.10 mu M, CC50: >30 mu M and SI50: <4). But, in contrast to the primary assays, the antiviral activity of these compounds against both the normal strain and the resistant isolate of HCMV were considerably less than one of Cidofovir in secondary assay. These results provided evidence that derivatives of 1,3-oxazole could be useful for developing new anti-HCMV drugs.
• 5-MEMBERED HETEROCYCLIC AMIDES AND RELATED COMPOUNDS
  申请人：Lundbeck, H., A/S

  公开号：EP2178865B1

  公开（公告）日：2015-08-19