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Oprea1_144315,Oprea1_478628,ZINC00882788,BAS 02832894, 2-[[4-cyclohexy

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摘 要:Oprea1_144315,Oprea1_478628,ZINC00882788,BAS 02832894, 2-[[4-cyclohexyl-5-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone,Canonical SMILES: C1CCC(CC1)N2C(=NN=C2SCC(=O)N3CCCCC3)CC4=CC=CC=C4,InChI: InChI=1/C22H30N4OS/c27-21(25-14-
[Synonyms]
Oprea1_144315
Oprea1_478628
ZINC00882788
BAS 02832894

[Structure]
Oprea1_144315,Oprea1_478628,ZINC00882788,BAS 02832894, 2-[[4-cyclohexy

[ Properties Computed from Structure]
Molecular Weight398.5648 [g/mol]
Molecular FormulaC22H30N4OS
XLogP5.6
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass398.214032
MonoIsotopic Mass398.214032
Topological Polar Surface Area51
Heavy Atom Count28
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[4-cyclohexyl-5-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
Canonical SMILES: C1CCC(CC1)N2C(=NN=C2SCC(=O)N3CCCCC3)CC4=CC=CC=C4
InChI: InChI=1/C22H30N4OS/c27-21(25-14-8-3-9-15-25)17-28-22-24-23-20(16-18-10-
4-1-5-11-18)26(22)19-12-6-2-7-13-19/h1,4-5,10-11,19H,2-3,6-9,12-17H2

 
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