2,3,4,5,6,7-Hexahydro-1-[4-(4-(2-methoxyphenyl)-piperazin-1-yl)-3-phenylbut-2-enoyl]-1H-azepine

• 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: 2,3,4,5,6,7-Hexahydro-1-[4-(4-(2-methoxyphenyl)-piperazin-1-yl)-3-phenylbut-2-enoyl]-1H-azepine
• 英文别名: 2,3,4,5,6,7-Hexahydro-1-[4-(4-(2-methoxyphenyl)piperazin-1-yl)-3-phenylbut-2-enoyl]-1H-azepine；(E)-1-(azepan-1-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-en-1-one
• 化学式: C₂₇H₃₅N₃O₂
• 分子量: 433.594
• InChiKey: GCKVKXCDHHBPFH-FLFQWRMESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  36
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  环己亚胺 、 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid dihydrochloride 、 草酰氯 、 N,N-二甲基甲酰胺 在 三乙胺 作用下， 以 乙醚 、 二氯甲烷 、 乙腈 为溶剂， 生成 2,3,4,5,6,7-Hexahydro-1-[4-(4-(2-methoxyphenyl)-piperazin-1-yl)-3-phenylbut-2-enoyl]-1H-azepine
  参考文献：
  名称：

  Piperazine derivatives

  摘要：

  ##STR1##其中A是1或2个碳原子的烷基链，可选地取代一个或多个低烷基基团，R是氢或低烷基，R.sup.1是单环或双环芳基或杂环芳基基团，R.sup.2是芳基基团、杂环芳基基团或芳基或杂环芳基低烷基基团，R.sup.3是氢、低烷基或芳基，R.sup.4是氢、低烷基、环烷基、环烷基（低）烷基、芳基或芳基（低）烷基，或R.sup.3和R.sup.4与它们都连接的氮原子一起表示一个饱和的杂环环，该环可能包含进一步的杂原子，虚线表示单键或双键，方括号中显示的氢原子在虚线表示单键时存在，它们的药学上可接受的酸盐是5-HT.sub.1A结合剂，例如可用于治疗焦虑等中枢神经系统疾病。

  公开号：

  US05369103A1

文献信息

• Piperazine derivatives for treatment of CNS disorders
  申请人：JOHN WYETH & BROTHER LIMITED

  公开号：EP1123926A1

  公开（公告）日：2001-08-16

  Compounds of formula where A is an alkylene chain of 1 or 2 carbon atoms optionally substituted by one or more lower alkyl groups, R is hydrogen or lower alkyl, R1 is a mono or bicyclic aryl or a heteroaryl radical, R2 is an aryl radical, a heteroaryl radical, or an aryl-or heteroaryl-lower alkyl radical, R3 is hydrogen, lower alkyl or aryl and R4 is hydrogen, lower alkyl, cycloalkyl, cycloalkyl(lower)alkyl, aryl, or aryl(lower)alkyl or R3 and R4 together with the nitrogen atom to which they are both attached represent a saturated heterocyclic ring which may contain a further hetero atom and the dotted line represents a single or double bond, the hydrogen atoms shown in brackets being present when the dotted line represents a single bond and their pharmaceutically acceptable acid addition salts are 5-HT1A binding agents which may be used, for example, for the treatment of CNS disorders such as anxiety.

  式中A为1或2个碳原子的烷基链，可以选择性地被一个或多个较低的烷基基团取代，R为氢或较低的烷基，R1为单环或双环芳基或杂芳基基团，R2为芳基基团、杂芳基基团或芳基或杂芳基的较低烷基基团，R3为氢、较低的烷基或芳基，R4为氢、较低的烷基、环烷基、环烷基(较低)烷基、芳基或芳基(较低)烷基，或R3和R4与它们共同连接的氮原子一起代表一个饱和杂环环，该环可能含有进一步的杂原子，虚线代表一个单键或双键，括号中显示的氢原子表示当虚线代表单键时存在，它们的药用可接受的酸盐是5-HT1A结合剂，例如可用于治疗焦虑等中枢神经系统疾病。
• PIPERAZINE DERIVATIVES
  申请人：JOHN WYETH & BROTHER LIMITED

  公开号：EP0506905A1

  公开（公告）日：1992-10-07
• US5369103A
  申请人：——

  公开号：US5369103A

  公开（公告）日：1994-11-29
• [EN] PIPERAZINE DERIVATIVES
  申请人：JOHN WYETH & BROTHER LIMITED

  公开号：WO1992006960A1

  公开（公告）日：1992-04-30

  (EN) Compounds of formula (I), where A is an alkylene chain of 1 or 2 carbon atoms optionally substituted by one or more lower alkyl groups, R is hydrogen or lower alkyl, R1 is a mono or bicyclic aryl or a heteroaryl radical, R2 is an aryl radical, a heteroaryl radical, or an aryl- or heteroaryl-lower alkyl radical, R3 is hydrogen, lower alkyl or aryl and R4 is hydrogen, lower alkyl, cycloalkyl, cycloalkyl(lower)alkyl, aryl, or aryl(lower)alkyl or R3 and R4 together with the nitrogen atom to which they are both attached represent a saturated heterocyclic ring which may contain a further hetero atom and the dotted line represents a single or double bond, the hydrogen atoms shown in brackets being present when the dotted line represents a single bond and their pharmaceutically acceptable acid addition salts are 5-HT1A binding agents which may be used, for example, for the treatment of CNS disorders such as anxiety.(FR) Composés de la formule (I) où A est une chaîne d'alcène de 1 ou 2 atomes de carbone à substitution éventuelle par un ou plusieurs groupes d'alkyle inférieur, R est hydrogène ou un alkyle inférieur, R1 est un aryle monocyclique ou bicyclique ou un radical hétéroaryle, R2 est un radical aryle, un radical hétéroaryle, ou un radical alkyle inférieur d'aryle ou d'hétéroaryle, R3 est hydrogène, un alkyle ou un aryle inférieur et R4 est hydrogène, un alkyle inférieur, un cycloalkyle, un alkyle de cycloalkyle(inférieur), un aryle, ou un alkyle d'aryle(inférieur) ou R3 et R4 représentent ensemble avec l'atome d'azote, auquel ils sont tous deux liés, un composé hétérocyclique saturé qui peut contenir un autre atome hétéro, et la ligne pointillée représente une liaison simple ou double, les atomes d'hydrogène mis entre parenthèses étant présents lorsque la ligne pointillée représente une liaison simple, et leurs sels à addition d'acide tolérables en pharmacologie sont des agents de liaison 5-HT1A que l'on peut utiliser, par exemple, dans le traitement des troubles du système nerveux central, tels que l'anxiété.
• Piperazine derivatives
  申请人：John Wyeth & Brother, Limited

  公开号：US05369103A1

  公开（公告）日：1994-11-29

  ##STR1## where A is an alkylene chain of 1 or 2 carbon atoms optionally substituted by one or more lower alkyl groups, R is hydrogen or lower alkyl, R.sup.1 is a mono or bicyclic aryl or a heteroaryl radical, R.sup.2 is an aryl radical, a heteroaryl radical, or an aryl-or heteroaryl-lower alkyl radical, R.sup.3 is hydrogen, lower alkyl or aryl and R.sup.4 is hydrogen, lower alkyl, cycloalkyl, cycloalkyl(lower)alkyl, aryl, or aryl(lower)alkyl or R.sup.3 and R.sup.4 together with the nitrogen atom to which they are both attached represent a saturated heterocyclic ring which may contain a further hetero atom and the dotted line represents a single or double bond, the hydrogen atoms shown in brackets being present when the dotted line represents a single bond and their pharmaceutically acceptable acid addition salts are 5-HT.sub.1A binding agents which may be used, for example, for the treatment of CNS disorders such as anxiety.

  ##STR1##其中A是1或2个碳原子的烷基链，可选地取代一个或多个低烷基基团，R是氢或低烷基，R.sup.1是单环或双环芳基或杂环芳基基团，R.sup.2是芳基基团、杂环芳基基团或芳基或杂环芳基低烷基基团，R.sup.3是氢、低烷基或芳基，R.sup.4是氢、低烷基、环烷基、环烷基（低）烷基、芳基或芳基（低）烷基，或R.sup.3和R.sup.4与它们都连接的氮原子一起表示一个饱和的杂环环，该环可能包含进一步的杂原子，虚线表示单键或双键，方括号中显示的氢原子在虚线表示单键时存在，它们的药学上可接受的酸盐是5-HT.sub.1A结合剂，例如可用于治疗焦虑等中枢神经系统疾病。