当前位置: 首页 » 资料 » 化学物质数据库 » 1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-hydroxyphenyl)-4-met

1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-hydroxyphenyl)-4-met

放大字体  缩小字体 更新日期:2018-05-08  浏览次数:0
摘 要: 1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)O)C,Isomeric SMILES: C[C@H]1CCC[C@@H](N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)O)C,In
[Synonyms]

[Structure]
 1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-hydroxyphenyl)-4-met

[ Properties Computed from Structure]
Molecular Weight360.47376 [g/mol]
Molecular FormulaC18H24N4O2S
XLogP4.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count3
Exact Mass360.161997
MonoIsotopic Mass360.161997
Topological Polar Surface Area71.3
Heavy Atom Count25
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(2S,6S)-2,
6-dimethylpiperidin-1-yl]-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)O)C
Isomeric SMILES: C[C@H]1CCC[C@@H](N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)O)C
InChI: InChI=1/C18H24N4O2S/c1-12-5-4-6-13(2)22(12)16(24)11-25-18-20-19-17(21
(18)3)14-7-9-15(23)10-8-14/h7-10,12-13,23H,4-6,11H2,1-3H3/t12-,13-/m0/s1

 
本文导航:
  • (1) 1-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-[[5-(4-hydroxyphenyl)-4-met
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注