compound 1 [PMID: 21273063]   Click here for help

GtoPdb Ligand ID: 5745

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 45.67
Molecular weight 345.24
XLogP 3.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCC(CC1)C1CCN(CC1)c1cccnc1)OC(C)(C)C
Isomeric SMILES O=C(N1CCC(CC1)C1CCN(CC1)c1cccnc1)OC(C)(C)C
InChI InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-13-8-17(9-14-23)16-6-11-22(12-7-16)18-5-4-10-21-15-18/h4-5,10,15-17H,6-9,11-14H2,1-3H3
InChI Key CRZGKAWVJIDZPZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl 4-[1-(pyridin-3-yl)piperidin-4-yl]piperidine-1-carboxylate
Database Links Click here for help
ChEMBL Ligand CHEMBL1770918
GtoPdb PubChem SID 178102371
PubChem CID 54580880
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