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Hexbutinol ,Oprea1_249823,Oprea1_797892,STOCK1S-45208,BAS 03200261,1-C

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摘 要:Hexbutinol ,Oprea1_249823,Oprea1_797892,STOCK1S-45208,BAS 03200261,1-Cyclohexyl-1-phenyl-4-piperidin-1-yl-but-2-yn-1-ol,1-(4-Cyclohexyl-4-hydroxy-4-phenyl-2-butynyl)piperidine ,Benzenemethanol, alpha-cyclohexyl-alpha-(3-(1-piperidinyl)-1-propynyl)-,
[Synonyms]
Hexbutinol
Oprea1_249823
Oprea1_797892
STOCK1S-45208
BAS 03200261
1-Cyclohexyl-1-phenyl-4-piperidin-1-yl-but-2-yn-1-ol
1-(4-Cyclohexyl-4-hydroxy-4-phenyl-2-butynyl)piperidine
Benzenemethanol, alpha-cyclohexyl-alpha-(3-(1-piperidinyl)-1-propynyl)-, (+-)-
117828-61-2

[Structure]
Hexbutinol ,Oprea1_249823,Oprea1_797892,STOCK1S-45208,BAS 03200261,1-C

[ Properties Computed from Structure]
Molecular Weight311.46106 [g/mol]
Molecular FormulaC21H29NO
XLogP4.7
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count4
Exact Mass311.224915
MonoIsotopic Mass311.224915
Topological Polar Surface Area23.5
Heavy Atom Count23
Formal Charge0
Complexity416
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-cyclohexyl-1-phenyl-4-piperidin-1-ylbut-2-yn-1-ol
Canonical SMILES: C1CCC(CC1)C(C#CCN2CCCCC2)(C3=CC=CC=C3)O
InChI: InChI=1/C21H29NO/c23-21(19-11-4-1-5-12-19,
20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,
6-9,13-14,16-18H2

 
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