Metabolite 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one

Name
5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
Description
Not Available
Structure
Synonyms
Not Available
UNII
53TAT94YDS
CAS number
Not Available
Weight
Average: 251.712
Monoisotopic: 251.082539792
Chemical Formula
C12H14ClN3O
InChI Key
DOAYWDKFDPSTSV-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
IUPAC Name
5-chloro-1-(piperidin-4-yl)-1H-1,3-benzodiazol-2-ol
SMILES
OC1=NC2=C(C=CC(Cl)=C2)N1C1CCNCC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05ai-8490000000-3f8b681d744f7a045480
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-5750863e2f320b639f2c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-6d59ced9afb153b5e750
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-07eb55fc89213ad632b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0090000000-668c5cc244428b5d7968
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-5590000000-e5910aa379a9ae0b0eaf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9140000000-c5da5dff3944cade3227
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.5920673
predicted
DarkChem Lite v0.1.0
[M-H]-150.24269
predicted
DeepCCS 1.0 (2019)
[M+H]+156.0683673
predicted
DarkChem Lite v0.1.0
[M+H]+152.63826
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.7911673
predicted
DarkChem Lite v0.1.0
[M+Na]+158.57599
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061025
ChemSpider
94440
ChEBI
196094
ChEMBL
CHEMBL3189082
ZINC
ZINC000005019445
Predicted Properties
PropertyValueSource
Water Solubility0.657 mg/mLALOGPS
logP2.05ALOGPS
logP2.11Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.73Chemaxon
pKa (Strongest Basic)10.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area50.08 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity66.28 m3·mol-1Chemaxon
Polarizability26.18 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon