4-[4-chloro(2H4)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol

• ChemBase ID: 177390
• Molecular Formular: C21H25ClFNO2
• Molecular Mass: 377.8801032
• Monoisotopic Mass: 377.15578495
• SMILES: c1(ccc(cc1)C(O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl)F
• Canonical SMILES: Fc1ccc(cc1)C(CCCN1CCC(CC1)(O)c1ccc(cc1)Cl)O
• 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
• InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro(^2H₄)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
• IUPAC Traditional name: 4-[4-chloro(^2H₄)phenyl]-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
• Synonyms: 4-(4-Chlorophenyl)-α-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol-d4; R 2572-d4; Reduced Haloperidol-d4

Database IDs

• PubChem SID: 164233300
• PubChem CID: 71751994

CALCULATED PROPERTIES

• Acid pKa: 13.840034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5744517
• LogD (pH = 7.4): 2.2898362
• Log P: 3.5746782
• Molar Refractivity: 103.3209 cm^3
• Polarizability: 40.049057 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - R142402

Labelled Haloperidol Metabolite II

REFERENCES

• Cutroneo, P., et al.: J. Pharm. Biomed. Anal., 41, 333 (2006)
• Sheridan, R., et al.: J. Med. Chem., 50, 3173 (2006)
• Lee, I., et al.: Eur. J. Pharmacol., 578(2, 123 (2006)
• Entrena, J., et al.: Psychopharmacol., 205, 21 (2006)