Metabolite Aripiprazole unnamed metabolite 6

Name
Aripiprazole unnamed metabolite 6
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 447.38
Monoisotopic: 446.1396589
Chemical Formula
C23H26Cl2N3O2
InChI Key
DGHBPKISBROCKE-UHFFFAOYSA-O
InChI
InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,13,16H,1-2,7,9-12,14-15H2/p+1
IUPAC Name
1-(2,3-dichlorophenyl)-4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}-2,3,4,5-tetrahydro-1lambda5-pyrazin-1-ylium
SMILES
ClC1=CC=CC(=C1Cl)[N+]1=CCN(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]-199.23325
predicted
DeepCCS 1.0 (2019)
[M+H]+201.59126
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.16362
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000179 mg/mLALOGPS
logP2.08ALOGPS
logP1.01Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)13.51Chemaxon
pKa (Strongest Basic)3Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area44.58 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity133.82 m3·mol-1Chemaxon
Polarizability48.44 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon