tert-butyl 4-(3-(2-ethoxy-2-oxoethyl)-2,2-dioxidobenzo[c][1,2,5]thiadiazol-1(3H)-yl)piperidine-1-carboxylate | 1201914-30-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl 4-(3-(2-ethoxy-2-oxoethyl)-2,2-dioxidobenzo[c][1,2,5]thiadiazol-1(3H)-yl)piperidine-1-carboxylate
• CAS: 1201914-30-8
• 化学式: C₂₀H₂₉N₃O₆S
• 分子量: 439.533
• InChiKey: CSAMWTRXZGDTLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  96.46
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(3-(2-ethoxy-2-oxoethyl)-2,2-dioxidobenzo[c][1,2,5]thiadiazol-1(3H)-yl)piperidine-1-carboxylate 、 甲胺 以 甲醇 、 乙醇 为溶剂， 生成 tert-butyl 4-(3-(2-(methylamino)-2-oxoethyl)-2,2-dioxidobenzo[c][1,2,5]thiadiazol-1(3H)-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  Rapid access towards follow-up NOP receptor agonists using a knowledge based approach

  摘要：

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.028
• 作为产物：
  描述：

  氯乙酸乙酯 、 4-(2,2-Dioxo-2,3-dihydro-2l6-benzo[1,2,5]thiadiazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester 在 sodium hydride 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl 4-(3-(2-ethoxy-2-oxoethyl)-2,2-dioxidobenzo[c][1,2,5]thiadiazol-1(3H)-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  Rapid access towards follow-up NOP receptor agonists using a knowledge based approach

  摘要：

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.028