IMPPAT Phytochemical information: 
1-(Cyclohex-1-en-1-yl)piperidine

1-(Cyclohex-1-en-1-yl)piperidine
Summary

SMILES: C1CCN(CC1)C1=CCCCC1
InChI: InChI=1S/C11H19N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h7H,1-6,8-10H2
InChIKey: KPVMGWQGPJULFL-UHFFFAOYSA-N
DeepSMILES: CCCNCC6))C=CCCCC6
Scaffold Graph/Node/Bond level: C1=C(N2CCCCC2)CCCC1
Scaffold Graph/Node level: C1CCC(N2CCCCC2)CC1
Scaffold Graph level: C1CCC(C2CCCCC2)CC1
Functional groups: CC=C(N(C)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Piperidines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP Classifier Class: Quinolizidine alkaloids
Synonymous chemical names:
n-(1-cyclohexen-1-yl)piperidine
External chemical identifiers:
CID:CID_18118; ZINC:ZINC000002033107; SureChEMBL:SCHEMBL497507; MolPort-003-910-419
Chemical structure download


1-(Cyclohex-1-en-1-yl)piperidine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 165.28
Log P RDKit 2.93
Topological polar surface area (Å2) RDKit 3.24
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 1
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 2
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.82
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
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 2


1-(Cyclohex-1-en-1-yl)piperidine
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 0.58


1-(Cyclohex-1-en-1-yl)piperidine
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 -5.20
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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