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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12193
CHEMBL12193
Compound Name
ChEMBL Synonyms Piperidin-2-one
Max Phase 0
Trade Names
Molecular Formula C5H9NO

Additional synonyms for CHEMBL12193 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCCN1
Standard InChI InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
Standard InChI Key XUWHAWMETYGRKB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12193

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
99.1 99.0684 0.29 0 29.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.57 -.57 0 7 0.46

Structural Alerts

There are no structural alerts for CHEMBL12193

Compound Cross References

ChemSpider ChemSpider:XUWHAWMETYGRKB-UHFFFAOYSA-N
PubChem SID: 81850

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12193



ACToR 675-20-7 27154-43-4
Brenda 109446 48974
ChEBI 77761
ChemicalBook CB3680771
eMolecules 533170
EPA CompTox Dashboard DTXSID1060976
FDA SRS WLN0GQQ6EK
Human Metabolome Database HMDB0011749
IBM Patent System 7470259D1E1D84702740CE9132193D09
Mcule MCULE-9168245534
MolPort MolPort-001-768-850
Nikkaji J7.090D
NMRShiftDB 10008999
PDBe V1L
PubChem 12665
PubChem: Thomson Pharma 15146375
SureChEMBL SCHEMBL5542
ZINC ZINC000003860817

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XUWHAWMETYGRKB-UHFFFAOYSA-N spacer
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