2-Benzoylamino-3--acrylsaeurepiperidid | 3688-81-1

• 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: 2-Benzoylamino-3--acrylsaeurepiperidid
• 英文别名: 1-(2-benzoylamino-3-pyridin-3-yl-acryloyl)-piperidine；N-(3-oxo-3-piperidin-1-yl-1-pyridin-3-ylprop-1-en-2-yl)benzamide
• CAS: 3688-81-1
• 化学式: C₂₀H₂₁N₃O₂
• 分子量: 335.406
• InChiKey: XXBMQFBCLSDKGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  62.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Benzoylamino-3--acrylsaeurepiperidid 在 氯化亚砜 作用下， 以6%的产率得到(Z)-N-(1-chloro-3-oxo-3-(piperidin-1-yl)-1-(pyridine-3-yl)prop-1-en-2-yl)benzamide
  参考文献：
  名称：

  Synthesis and quantitative structure–activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication

  摘要：

  A series of new phenylpropenamide derivatives containing different substituents was synthesized, characterized and evaluated for their anti-hepatitis B virus (HBV) activities. The quantitative structure activity relationships (QSAR) of phenylpropenamide compound have been studied. The 2D-QSAR models, based on OFT and multiple linear regression analysis methods, revealed that higher values of total energy (TE) and lower entropy (S-theta) enhanced the anti-HBV activities of the phenylpropenamide molecules. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule. The optimum models were all statistically significant with cross-validated and conventional coefficients, indicating that they were reliable enough for activity prediction. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.05.032
• 作为产物：
  描述：

  马尿酸 在 potassium acetate 、 乙酸酐 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成 2-Benzoylamino-3--acrylsaeurepiperidid
  参考文献：
  名称：

  Synthesis and quantitative structure–activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication

  摘要：

  A series of new phenylpropenamide derivatives containing different substituents was synthesized, characterized and evaluated for their anti-hepatitis B virus (HBV) activities. The quantitative structure activity relationships (QSAR) of phenylpropenamide compound have been studied. The 2D-QSAR models, based on OFT and multiple linear regression analysis methods, revealed that higher values of total energy (TE) and lower entropy (S-theta) enhanced the anti-HBV activities of the phenylpropenamide molecules. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule. The optimum models were all statistically significant with cross-validated and conventional coefficients, indicating that they were reliable enough for activity prediction. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.05.032

文献信息

• Synthesis and quantitative structure–activity relationships study for phenylpropenamide derivatives as inhibitors of hepatitis B virus replication
  作者：Jing Yang、Min Ma、Xue-Ding Wang、Xing-Jun Jiang、Yuan-Yuan Zhang、Wei-Qing Yang、Zi-Cheng Li、Xi-Hong Wang、Bin Yang、Meng-Lin Ma

  DOI：10.1016/j.ejmech.2015.05.032

  日期：2015.6

  A series of new phenylpropenamide derivatives containing different substituents was synthesized, characterized and evaluated for their anti-hepatitis B virus (HBV) activities. The quantitative structure activity relationships (QSAR) of phenylpropenamide compound have been studied. The 2D-QSAR models, based on OFT and multiple linear regression analysis methods, revealed that higher values of total energy (TE) and lower entropy (S-theta) enhanced the anti-HBV activities of the phenylpropenamide molecules. Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule. The optimum models were all statistically significant with cross-validated and conventional coefficients, indicating that they were reliable enough for activity prediction. (C) 2015 Elsevier Masson SAS. All rights reserved.