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Oprea1_030954 [4-(3,,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-[4-(4

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摘 要:Oprea1_030954 [4-(3,,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-[4-(4-methoxyphenyl),piperazin-1-yl]methanone,Canonical SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCC5=CC=CC=C5C4,InChI: InChI=1/C28H31N3O2/c1-33-27-12-10-26(11-13-27)30-16-
[Synonyms]
Oprea1_030954
[Structure]
Oprea1_030954 [4-(3,,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-[4-(4

[ Properties Computed from Structure]
Molecular Weight441.56464 [g/mol]
Molecular FormulaC28H31N3O2
XLogP4.6
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Exact Mass441.241627
MonoIsotopic Mass441.241627
Topological Polar Surface Area36
Heavy Atom Count33
Formal Charge0
Complexity619
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: [4-(3,
4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-[4-(4-methoxyphenyl)
piperazin-1-yl]methanone
Canonical SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCC5=CC=CC=C5C4
InChI: InChI=1/C28H31N3O2/c1-33-27-12-10-26(11-13-27)30-16-18-31(19-17-30)28
(32)24-8-6-22(7-9-24)20-29-15-14-23-4-2-3-5-25(23)21-29/h2-13H,14-21H2,
1H3

 
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