IMPPAT Phytochemical information: 
1-(4-Bromobutyl)-2-piperidinone

1-(4-Bromobutyl)-2-piperidinone
Summary

SMILES: BrCCCCN1CCCCC1=O
InChI: InChI=1S/C9H16BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1-8H2
InChIKey: OBYSASJZICHTJD-UHFFFAOYSA-N
DeepSMILES: BrCCCCNCCCCC6=O
Scaffold Graph/Node/Bond level: O=C1CCCCN1
Scaffold Graph/Node level: OC1CCCCN1
Scaffold Graph level: CC1CCCCC1
Functional groups: CBr; CC(=O)N(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Piperidines
ClassyFire Subclass: Piperidinones
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Pyrrolidine alkaloids
Synonymous chemical names:
n-[4-bromo-n-butyl]-2-piperidinone
External chemical identifiers:
CID:CID_536377; ChEBI:CHEBI:88062; ZINC:ZINC000036949659; SureChEMBL:SCHEMBL7625589
Chemical structure download


1-(4-Bromobutyl)-2-piperidinone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 234.14
Log P RDKit 2.17
Topological polar surface area (Å2) RDKit 20.31
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.89
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1-(4-Bromobutyl)-2-piperidinone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.54


1-(4-Bromobutyl)-2-piperidinone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No