Metabolite N-hydroxymethyl-aripiprazole
- Name
- N-hydroxymethyl-aripiprazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- W9C3Q6D4HE
- CAS number
- Not Available
- Weight
- Average: 478.41
Monoisotopic: 477.1585972 - Chemical Formula
- C24H29Cl2N3O3
- InChI Key
- RDYWTOWUSVAZGN-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H29Cl2N3O3/c25-20-4-3-5-21(24(20)26)28-13-11-27(12-14-28)10-1-2-15-32-19-8-6-18-7-9-23(31)29(17-30)22(18)16-19/h3-6,8,16,30H,1-2,7,9-15,17H2
- IUPAC Name
- 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-2-one
- SMILES
- OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12
- Reactions
- Aripiprazole lauroxil Lauric acid and N-hydroxymethyl-aripiprazole
- N-hydroxymethyl-aripiprazole Aripiprazole and Formaldehyde
- Aripiprazole dehydro-aripiprazole
- N-hydroxymethyl-aripiprazole Aripiprazole and Formaldehyde
- Aripiprazole lauroxil Lauric acid and N-hydroxymethyl-aripiprazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.89735 predictedDeepCCS 1.0 (2019) [M+H]+ 204.2798 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.62077 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52085411
- Predicted Properties
Property Value Source Water Solubility 0.0238 mg/mL ALOGPS logP 4.29 ALOGPS logP 4.19 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.86 Chemaxon pKa (Strongest Basic) 7.46 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 56.25 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 128.55 m3·mol-1 Chemaxon Polarizability 51.88 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon