4-Piperidino-Piperidine

Identification

Name
4-Piperidino-Piperidine
Accession Number
DB03056
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 168.2792
Monoisotopic: 168.16264865
Chemical Formula
C10H20N2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULiver carboxylesterase 1Not AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aminopiperidines. These are compounds containing a piperidine that carries an amino group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Aminopiperidines
Direct Parent
Aminopiperidines
Alternative Parents
Trialkylamines / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
4-aminopiperidine / Aliphatic heteromonocyclic compound / Amine / Azacycle / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Secondary aliphatic amine / Secondary amine
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
bipiperidine (CHEBI:40117)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QDVBKXJMLILLLB-UHFFFAOYSA-N
InChI
InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
IUPAC Name
1-(piperidin-4-yl)piperidine
SMILES
C1CCN(CC1)C1CCNCC1

References

General References
Not Available
PubChem Compound
78607
PubChem Substance
46507790
ChemSpider
70964
BindingDB
50218206
ChEBI
40117
ChEMBL
CHEMBL174391
ZINC
ZINC000000388302
PDBe Ligand
4PN
PDB Entries
1k4y

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility14.8 mg/mLALOGPS
logP1.48ALOGPS
logP0.68ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)10.75ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.27 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.29 m3·mol-1ChemAxon
Polarizability20.83 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9818
Blood Brain Barrier+0.9589
Caco-2 permeable+0.5772
P-glycoprotein substrateSubstrate0.537
P-glycoprotein inhibitor INon-inhibitor0.8612
P-glycoprotein inhibitor IINon-inhibitor0.8599
Renal organic cation transporterInhibitor0.6305
CYP450 2C9 substrateNon-substrate0.8173
CYP450 2D6 substrateSubstrate0.5794
CYP450 3A4 substrateNon-substrate0.728
CYP450 1A2 substrateNon-inhibitor0.719
CYP450 2C9 inhibitorNon-inhibitor0.9392
CYP450 2D6 inhibitorNon-inhibitor0.5978
CYP450 2C19 inhibitorNon-inhibitor0.9137
CYP450 3A4 inhibitorNon-inhibitor0.9572
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6989
Ames testNon AMES toxic0.8563
CarcinogenicityNon-carcinogens0.9161
BiodegradationNot ready biodegradable0.9122
Rat acute toxicity2.7176 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8203
hERG inhibition (predictor II)Inhibitor0.5816
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acy...
Gene Name
CES1
Uniprot ID
P23141
Uniprot Name
Liver carboxylesterase 1
Molecular Weight
62520.62 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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