Metabolite Aripiprazole unnamed metabolite 6
- Name
- Aripiprazole unnamed metabolite 6
- Description
- Not Available
- Structure
- 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
- Aripiprazole Aripiprazole unnamed metabolite 5 and Aripiprazole unnamed metabolite 6
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.23325 predictedDeepCCS 1.0 (2019) [M+H]+ 201.59126 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.16362 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000179 mg/mL ALOGPS logP 2.08 ALOGPS logP 1.01 Chemaxon logS -6.4 ALOGPS pKa (Strongest Acidic) 13.51 Chemaxon pKa (Strongest Basic) 3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 44.58 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 133.82 m3·mol-1 Chemaxon Polarizability 48.44 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon