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Oprea1_605322,BAS 04467390, N-[(4-fluorophenyl)methyl]-4-piperidin-1-y

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摘 要:Oprea1_605322,BAS 04467390, N-[(4-fluorophenyl)methyl]-4-piperidin-1-ylsulfonyl-N-[(3,4,,5-trimethoxyphenyl)methyl]benzenesulfonamide,Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O),N4CCCCC4,InChI: InChI=1/C2
[Synonyms]
Oprea1_605322
BAS 04467390

[Structure]
Oprea1_605322,BAS 04467390, N-[(4-fluorophenyl)methyl]-4-piperidin-1-y

[ Properties Computed from Structure]
Molecular Weight592.699223 [g/mol]
Molecular FormulaC28H33FN2O7S2
XLogP4
H-Bond Donor0
H-Bond Acceptor10
Rotatable Bond Count11
Exact Mass592.171321
MonoIsotopic Mass592.171321
Topological Polar Surface Area103
Heavy Atom Count40
Formal Charge0
Complexity967
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: N-[(4-fluorophenyl)methyl]-4-piperidin-1-ylsulfonyl-N-[(3,4,
5-trimethoxyphenyl)methyl]benzenesulfonamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)
N4CCCCC4
InChI: InChI=1/C28H33FN2O7S2/c1-36-26-17-22(18-27(37-2)28(26)38-3)20-31(19-21-
7-9-23(29)10-8-21)40(34,35)25-13-11-24(12-14-25)39(32,
33)30-15-5-4-6-16-30/h7-14,17-18H,4-6,15-16,19-20H2,1-3H3

 
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