
 MLS000766439

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M  END

>  <Chemical Name>
MLS000766439

>  <PubChem CID>
16195729

>  <Formula>
C31H34N2O4

>  <Molecular Weight>
498.623000

>  <IUPAC Name>
(4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-yl]methanone

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC(CC(O3)OCC4=CC=C(C=C4)CO)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=C[C@@H](C[C@@H](O3)OCC4=CC=C(C=C4)CO)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H34N2O4/c34-22-25-11-13-26(14-12-25)23-36-30-20-28(27-9-5-2-6-10-27)19-29(37-30)31(35)33-17-15-32(16-18-33)21-24-7-3-1-4-8-24/h1-14,19,28,30,34H,15-18,20-23H2/t28-,30+/m0/s1

>  <InChI Key>
ADYZRQHNPQJLDQ-MFMCTBQISA-N

