Pridinol (CHEM018125)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:01:05 UTC
Update Date2016-11-09 01:15:44 UTC
Accession NumberCHEM018125
Identification
Common NamePridinol
ClassSmall Molecule
DescriptionA piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1-Diphenyl-3-(1-piperidyl)-1-propanolChEBI
1,1-Diphenyl-3-piperidino-1-propanolChEBI
3-(N-Piperidyl)-1,1-diphenyl-1-propanolChEBI
alpha,alpha-Diphenyl-1-piperidinepropanolChEBI
alpha-(2-Piperidinoethyl)benzhydrolChEBI
PridinolumChEBI
a,a-Diphenyl-1-piperidinepropanolGenerator
Α,α-diphenyl-1-piperidinepropanolGenerator
a-(2-Piperidinoethyl)benzhydrolGenerator
Α-(2-piperidinoethyl)benzhydrolGenerator
3-piperidino-1,1-DiphenylpropanolMeSH
Pridinol mesylateMeSH
RidinolMeSH
3-Piperidinyl-1,1-diphenylpropan-1-olMeSH
MyosonMeSH
Pridinol monomesylateMeSH
3-(N-Piperidinyl)-1,1-diphenyl-1-propanol methanesulfonateMeSH
PridinolMeSH
Pridinol monohydrochlorideMeSH
Chemical FormulaC20H25NO
Average Molecular Mass295.426 g/mol
Monoisotopic Mass295.194 g/mol
CAS Registry Number511-45-5
IUPAC Name1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol
Traditional Namepridinol
SMILESOC(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2
InChI KeyRQXCLMGKHJWMOA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aralkylamine
  • Piperidine
  • Tertiary alcohol
  • 1,3-aminoalcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Aromatic alcohol
  • 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 Solubility0.019 g/LALOGPS
logP3.69ALOGPS
logP3.7ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.36ChemAxon
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity92.27 m³·mol⁻¹ChemAxon
Polarizability34.68 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0532-9720000000-1621504d4f3707f91d4cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-c53b85a80fa6120b29d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9140000000-d9c0c9c96c8ec4497750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02am-9610000000-08d72da70e9d43a5cdd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-9c57ebaa66f23418a4aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0036-9470000000-cb1ac5a36894690ff72cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9000000000-475274ecad8dcb82db07Spectrum
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 IDDB13642
HMDB IDHMDB0256770
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPridinol
Chemspider ID4735
ChEBI ID75247
PubChem Compound IDNot Available
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=17325466
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22051772
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3832136
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=8102927