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1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[(1S)-1-cyclohex-3-enyl]methyl

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摘 要: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[(1S)-1-cyclohex-3-enyl]methyl],piperazine,Canonical SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)CC3CCC=CC3,Isomeric SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)C[C@H]3CCC=CC3,InChI: InChI=1/C19H27BrN2O/c1-23-19-8-7-18(20)
[Synonyms]

[Structure]
 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[(1S)-1-cyclohex-3-enyl]methyl

[ Properties Computed from Structure]
Molecular Weight379.33448 [g/mol]
Molecular FormulaC19H27BrN2O
XLogP4.1
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count5
Exact Mass378.130676
MonoIsotopic Mass378.130676
Topological Polar Surface Area15.7
Heavy Atom Count23
Formal Charge0
Complexity382
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: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[(1S)-1-cyclohex-3-enyl]methyl]
piperazine
Canonical SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)CC3CCC=CC3
Isomeric SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)C[C@H]3CCC=CC3
InChI: InChI=1/C19H27BrN2O/c1-23-19-8-7-18(20)13-17(19)15-22-11-9-21(10-12-22)
14-16-5-3-2-4-6-16/h2-3,7-8,13,16H,4-6,9-12,14-15H2,1H3/t16-/m1/s1

 
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