Pipamperone dihydrochloride (CHEM019047)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:47:03 UTC
Update Date2016-11-09 01:15:55 UTC
Accession NumberCHEM019047
Identification
Common NamePipamperone dihydrochloride
ClassSmall Molecule
DescriptionA hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1'-(3-(p-Fluorobenzoyl)propyl)-(1,4'-bipiperidine)-4'-carboxamide dihydrochlorideChEBI
4'-Carbamoyl-1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidinium dichlorideChEBI
DipiperonChEBI
p-Fluoro-gamma-(4-piperidino-4-carbamoylpiperidino)butyrophenone dihydrochlorideChEBI
Pipamperone hydrochlorideChEBI
PiperonilChEBI
PropitanChEBI
p-Fluoro-g-(4-piperidino-4-carbamoylpiperidino)butyrophenone dihydrochlorideGenerator
p-Fluoro-γ-(4-piperidino-4-carbamoylpiperidino)butyrophenone dihydrochlorideGenerator
Pipamperon-neuraxpharmMeSH
Pipamperone dihydrochlorideMeSH
PipamperoneMeSH
1'-(3-(4-Fluorobenzoyl)propyl)-(1,4'-bipiperidine) -4'-carboxamideMeSH
Chemical FormulaC21H32Cl2FN3O2
Average Molecular Mass448.400 g/mol
Monoisotopic Mass447.186 g/mol
CAS Registry Number2448-68-2
IUPAC Name1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboximidic acid dihydrochloride
Traditional Name1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboximidic acid dihydrochloride
SMILESCl.Cl.OC(=N)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
InChI IdentifierInChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H
InChI KeyBMXXSXQVMCXGJM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Phenylbutylamine
  • Piperidinecarboxamide
  • Benzoyl
  • Aryl alkyl ketone
  • Fluorobenzene
  • Halobenzene
  • 4-aminopiperidine
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Gamma-aminoketone
  • Piperidine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Azacycle
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Hydrochloride
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP2.31ALOGPS
logP0.034ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-3.7ChemAxon
pKa (Strongest Basic)13.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.63 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity116.04 m³·mol⁻¹ChemAxon
Polarizability42.12 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-7bb7fbaab3690062b2a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-7bb7fbaab3690062b2a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000900000-7bb7fbaab3690062b2a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-c27f70d46789e77f7552Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-c27f70d46789e77f7552Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000900000-c27f70d46789e77f7552Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001283
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID32004
PubChem Compound ID17139
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1020694
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=354326
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=970185