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(2R)-1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl),p

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摘 要: (2R)-1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl),propan-2-ol,Canonical SMILES: C1CN(CCN1CC(COC2=CC3=C(C=C2)C=C(C=C3)Br)O)C4=CC=CC=N4,Isomeric SMILES: C1CN(CCN1C[C@H](COC2=CC3=C(C=C2)C=C(C=C3)Br)O)C4=CC=CC=N4,InChI: InChI=1/C22H24B
[Synonyms]

[Structure]
 (2R)-1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl),p

[ Properties Computed from Structure]
Molecular Weight442.34886 [g/mol]
Molecular FormulaC22H24BrN3O2
XLogP4.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass441.10519
MonoIsotopic Mass441.10519
Topological Polar Surface Area48.8
Heavy Atom Count28
Formal Charge0
Complexity475
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-yl)
propan-2-ol
Canonical SMILES: C1CN(CCN1CC(COC2=CC3=C(C=C2)C=C(C=C3)Br)O)C4=CC=CC=N4
Isomeric SMILES: C1CN(CCN1C[C@H](COC2=CC3=C(C=C2)C=C(C=C3)Br)O)C4=CC=CC=N4
InChI: InChI=1/C22H24BrN3O2/c23-19-6-4-18-14-21(7-5-17(18)13-19)28-16-20(27)15-
25-9-11-26(12-10-25)22-3-1-2-8-24-22/h1-8,13-14,20,27H,9-12,
15-16H2/t20-/m1/s1

 
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