Metabolite Reduced haloperidol
- Name
- Reduced haloperidol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- D9M1Q7KW8U
- CAS number
- Not Available
- Weight
- Average: 377.88
Monoisotopic: 377.155784961 - Chemical Formula
- C21H25ClFNO2
- InChI Key
- WNZBBTJFOIOEMP-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2
- IUPAC Name
- 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
- SMILES
- OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1
- Reactions
- Haloperidol Reduced haloperidol
- Reduced haloperidol Haloperidol reduced pyridinium ion derivative
- Haloperidol reduced pyridinium ion derivative Haloperidol pyridinium ion derivative
- Reduced haloperidol Haloperidol reduced pyridinium ion derivative
- Haloperidol Reduced haloperidol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.7147125 predictedDarkChem Lite v0.1.0 [M-H]- 186.75635 predictedDeepCCS 1.0 (2019) [M+H]+ 196.4897125 predictedDarkChem Lite v0.1.0 [M+H]+ 189.17033 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.8128125 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.23274 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060903
- ChemSpider
- 106539
- BindingDB
- 50064946
- ChEBI
- 177583
- ChEMBL
- CHEMBL1036
- Predicted Properties
Property Value Source Water Solubility 0.0131 mg/mL ALOGPS logP 3.52 ALOGPS logP 3.57 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 13.84 Chemaxon pKa (Strongest Basic) 8.66 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 43.7 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 103.32 m3·mol-1 Chemaxon Polarizability 39.44 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon