OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Piperidine

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: Piperidine
IUPAC Name: piperidine
Molecular Formula: C5H11N
SMILES: C1CCNCC1
Inchi: 1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
Inchi Key: NQRYJNQNLNOLGT-UHFFFAOYSA-N
Cas No: 110-89-4

Functional Group

Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8082
Zinc: ZINC1529277 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 85.15
Mass (g/mol) 85.089
Molar Refractivity 30.75
Net Charge 1
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.03
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -9.00 to -7.00
Boiling Point (°C@760.00mm Hg) 106.00 to 107.00  
Vapor Pressure (mmHg@25.00 °C) 28.325001
Vapor Density (Air =1) 3
Fraction Csp3 1.00
LogP 0.76
iLOGP 1.70
XLOGP3 0.84
WLOGP 0.38
MLOGP 0.76
ESOL Log S -0.90
ESOL Solubility (mg/ml) 10.8
ESOL Solubility (mol/l) 0.127
ESOL Class: esol_class Very soluble
Ali Log S -0.68
Ali Solubility (mg/ml) 18
Ali Solubility (mol/l) 0.21
Ali Class Very soluble
Silicos-IT LogSw -1.21
Silicos-IT Solubility (mg/ml) 5.24
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.655
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.435
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1