Metabolite Aripiprazole unnamed metabolite 5
- Name
- Aripiprazole unnamed metabolite 5
- Description
- Not Available
- Structure
Structure for Aripiprazole unnamed metabolite 5
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 447.38
Monoisotopic: 446.1396589 - Chemical Formula
- C23H26Cl2N3O2
- InChI Key
- AOMOPAIZLVIPGN-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/h3-6,8,11,16H,1-2,7,9-10,12-15H2/p+1
- IUPAC Name
- 4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}-2,3,4,5-tetrahydropyrazin-1-ium
- SMILES
- ClC1=CC=CC(N2CC[N+](CCCCOC3=CC4=C(CCC(=O)N4)C=C3)=CC2)=C1Cl
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.29883 predictedDeepCCS 1.0 (2019) [M+H]+ 197.65683 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.57414 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000164 mg/mL ALOGPS logP 1.64 ALOGPS logP 0.92 Chemaxon logS -6.5 ALOGPS pKa (Strongest Acidic) 13.51 Chemaxon pKa (Strongest Basic) -4.2 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 134.54 m3·mol-1 Chemaxon Polarizability 48.27 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