4-​[(5R)​-​3-​溴-​4,5-​二氢-​5-​异恶唑基]​-​1-​[(1S)​-​1-​[4 -​(三氟甲基)​苯基]​乙基]​-哌啶结构式

4-​[(5R)​-​3-​溴-​4,5-​二氢-​5-​异恶唑基]​-​1-​[(1S)​-​1-​[4 -​(三氟甲基)​苯基]​乙基]​-哌啶
中文名称:4-​[(5R)​-​3-​溴-​4,5-​二氢-​5-​异恶唑基]​-​1-​[(1S)​-​1-​[4 -​(三氟甲基)​苯基]​乙基]​-哌啶
英文名称:Piperidine, 4-​[(5R)​-​3-​bromo-​4,​5-​dihydro-​5-​isoxazolyl]​-​1-​[(1S)​-​1-​[4-​(trifluoromethyl)​phenyl]​ethyl]​-
CAS No.:2563855-00-3
分子式:C17H20BrF3N2O 分子量:405.25
4-​[(5R)​-​3-​溴-​4,5-​二氢-​5-​异恶唑基]​-​1-​[(1S)​-​1-​[4 -​(三氟甲基)​苯基]​乙基]​-哌啶 数据
Mol:
  0  0  0  0  0  0  0  0  0  0  0  0
    9.2608   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -1.1446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6857   -1.1446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378   -2.4067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -4.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  6  0  0  0
 13 10  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 17  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
                                
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4-​[(5R)​-​3-​溴-​4,5-​二氢-​5-​异恶唑基]​-​1-​[(1S)​-​1-​[4 -​(三氟甲基)​苯基]​乙基]​-哌啶 Smile 编码:
[C@H]1(ON=C(Br)C1)C1CCN([C@@H](C)C2C=CC(C(F)(F)F)=CC=2)CC1
4-​[(5R)​-​3-​溴-​4,5-​二氢-​5-​异恶唑基]​-​1-​[(1S)​-​1-​[4 -​(三氟甲基)​苯基]​乙基]​-哌啶 InChi 编码:
1S/C17H20BrF3N2O/c1-11(12-2-4-14(5-3-12)17(19,20)21)23-8-6-13(7-9-23)15-10-16(18)22-24-15/h2-5,11,13,15H,6-10H2,1H3/t11-,15+/m0/s1
4-​[(5R)​-​3-​溴-​4,5-​二氢-​5-​异恶唑基]​-​1-​[(1S)​-​1-​[4 -​(三氟甲基)​苯基]​乙基]​-哌啶 InChiKey 编码:
AIGGUXGOTVJIBW-XHDPSFHLSA-N