Metabolite Cinnarizine metabolite M1

Name
Cinnarizine metabolite M1
Description
Not Available
Structure
Synonyms
Not Available
UNII
NU6V5ZHD9P
CAS number
Not Available
Weight
Average: 252.3541
Monoisotopic: 252.16264865
Chemical Formula
C17H20N2
InChI Key
NWVNXDKZIQLBNM-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
IUPAC Name
1-(diphenylmethyl)piperazine
SMILES
C1CN(CCN1)C(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01di-6910000000-c651a6d559ffe5814be1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-e18e73f45fc910e4d1f8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-5b93bbc4341a27db9d7c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0930000000-b63ae4c233c0bf5fd141
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0970000000-dc089bc1066f8ce6c133
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-9700000000-31dd76d34edb7691f7a1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fkd-9820000000-b2f1a74210700d80ff44
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.2232216
predicted
DarkChem Lite v0.1.0
[M-H]-156.94604
predicted
DeepCCS 1.0 (2019)
[M+H]+171.0360216
predicted
DarkChem Lite v0.1.0
[M+H]+159.30406
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.5985216
predicted
DarkChem Lite v0.1.0
[M+Na]+165.3972
predicted
DeepCCS 1.0 (2019)
ChemSpider
63238
ChEMBL
CHEMBL1490469
ZINC
ZINC000019230112
Predicted Properties
PropertyValueSource
Water Solubility0.149 mg/mLALOGPS
logP2.53ALOGPS
logP3.16Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)9.28Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area15.27 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity79.64 m3·mol-1Chemaxon
Polarizability29.31 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon