Metabolite Aripiprazole unnamed metabolite 1

Name
Aripiprazole unnamed metabolite 1
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 463.38
Monoisotopic: 462.1345735
Chemical Formula
C23H26Cl2N3O3
InChI Key
WOWKUIDGYLWLDT-UHFFFAOYSA-O
InChI
InChI=1S/C23H25Cl2N3O3/c24-22-19(6-7-20(29)23(22)25)28-12-10-27(11-13-28)9-1-2-14-31-17-5-3-16-4-8-21(30)26-18(16)15-17/h3,5-7,15H,1-2,4,8-14H2/p+1
IUPAC Name
1-(2,3-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}-1lambda5-piperazin-1-ylium
SMILES
ClC1=C(Cl)C(C=CC1=O)=[N+]1CCN(CCCCOC2=CC3=C(CCC(=O)N3)C=C2)CC1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.11664
predicted
DeepCCS 1.0 (2019)
[M+H]+199.47462
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.56776
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000395 mg/mLALOGPS
logP1.02ALOGPS
logP0.13Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)13.51Chemaxon
pKa (Strongest Basic)4.61Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area61.65 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity137.92 m3·mol-1Chemaxon
Polarizability49.06 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon