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CBMicro_045445,Oprea1_058440,Oprea1_080253,ZINC00921523,BAS 03773052,B

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摘 要:CBMicro_045445,Oprea1_058440,Oprea1_080253,ZINC00921523,BAS 03773052,BIM-0045485.P001,ST5042561, 2-(4-fluorophenoxy)-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl],ethanone,Canonical SMILES: C1CN(CCN1C(=O)COC2=CC=C(C=C2)F)C(=O)COC3=CC=C(C=C3)F,InChI
[Synonyms]
CBMicro_045445
Oprea1_058440
Oprea1_080253
ZINC00921523
BAS 03773052
BIM-0045485.P001
ST5042561

[Structure]
CBMicro_045445,Oprea1_058440,Oprea1_080253,ZINC00921523,BAS 03773052,B

[ Properties Computed from Structure]
Molecular Weight390.380606 [g/mol]
Molecular FormulaC20H20F2N2O4
XLogP2.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass390.139114
MonoIsotopic Mass390.139114
Topological Polar Surface Area59.1
Heavy Atom Count28
Formal Charge0
Complexity466
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-fluorophenoxy)-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]
ethanone
Canonical SMILES: C1CN(CCN1C(=O)COC2=CC=C(C=C2)F)C(=O)COC3=CC=C(C=C3)F
InChI: InChI=1/C20H20F2N2O4/c21-15-1-5-17(6-2-15)27-13-19(25)23-9-11-24(12-10-
23)20(26)14-28-18-7-3-16(22)4-8-18/h1-8H,9-14H2

 
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