U101958   Click here for help

GtoPdb Ligand ID: 5781

Synonyms: U 101958 | U-101958
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 28.6
Molecular weight 339.23
XLogP 4.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Oc1cccnc1N(C1CCN(CC1)Cc1ccccc1)C)C
Isomeric SMILES CC(Oc1cccnc1N(C1CCN(CC1)Cc1ccccc1)C)C
InChI InChI=1S/C21H29N3O/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18/h4-10,13,17,19H,11-12,14-16H2,1-3H3
InChI Key WFLHEXUTTRRXFJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-methyl-N-[1-(phenylmethyl)piperidin-4-yl]-3-propan-2-yloxypyridin-2-amine
Synonyms Click here for help
U 101958 | U-101958
Database Links Click here for help
CAS Registry No. 179556-82-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1179189
GtoPdb PubChem SID 178102406
PubChem CID 5615
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