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Oprea1_021481 2-[[5-[[(4-fluorophenyl)amino]methyl]-4-(phenylmethyl)-1

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摘 要:Oprea1_021481 2-[[5-[[(4-fluorophenyl)amino]methyl]-4-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone,Canonical SMILES: C1CCN(CC1)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)CNC4=CC=C(C=C4)F,InChI: InChI=1/C23H26FN5OS/c24-19-9-11-20(12-10-19)
[Synonyms]
Oprea1_021481
[Structure]
Oprea1_021481 2-[[5-[[(4-fluorophenyl)amino]methyl]-4-(phenylmethyl)-1

[ Properties Computed from Structure]
Molecular Weight439.548843 [g/mol]
Molecular FormulaC23H26FN5OS
XLogP5.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Exact Mass439.184209
MonoIsotopic Mass439.184209
Topological Polar Surface Area63.1
Heavy Atom Count31
Formal Charge0
Complexity550
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-[[5-[[(4-fluorophenyl)amino]methyl]-4-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
Canonical SMILES: C1CCN(CC1)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)CNC4=CC=C(C=C4)F
InChI: InChI=1/C23H26FN5OS/c24-19-9-11-20(12-10-19)25-15-21-26-27-23(29(21)16-
18-7-3-1-4-8-18)31-17-22(30)28-13-5-2-6-14-28/h1,3-4,7-12,25H,2,5-6,
13-17H2

 
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