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

N-Methylpiperidine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: N-Methylpiperidine
IUPAC Name: 1-methylpiperidine
Molecular Formula: C6H13N
SMILES: CN1CCCCC1
Inchi: 1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3
Inchi Key: PAMIQIKDUOTOBW-UHFFFAOYSA-N
Cas No: 626-67-5

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 12291
Zinc: ZINC1640941 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 99.17
Mass (g/mol) 99.105
Molar Refractivity 35.65
Net Charge 1
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 3.24
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 106.00 to 107.00
Vapor Pressure (mmHg@25.00 °C) 19.4
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.102
iLOGP 2.03
XLOGP3 1.30
WLOGP 0.72
MLOGP 1.14
ESOL Log S -1.27
ESOL Solubility (mg/ml) 5.28
ESOL Solubility (mol/l) 0.053
ESOL Class: esol_class Very soluble
Ali Log S -0.97
Ali Solubility (mg/ml) 10.7
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw -0.91
Silicos-IT Solubility (mg/ml) 12.2
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.323
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.876
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