4-{4-[4-chloro(2H4)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one

• ChemBase ID: 169835
• Molecular Formular: C21H23ClFNO2
• Molecular Mass: 375.8642232
• Monoisotopic Mass: 375.14013488
• SMILES: c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)Cl)O)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClFNO2/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/h3-10,26H,1-2,11-15H2
• InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
• IUPAC Traditional name: 4-{4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
• Synonyms: 4-[4-(4-Chlorophenyl-d4)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone; R-1625-d4; Aloperidin-d4; Bioperidolo-d4; Brotopon-d4; Dozic-d4; Einalon S-d4; Haloperidol-d4

Database IDs

• CAS Number: 1189986-59-1
• PubChem SID: 162263967
• PubChem CID: 45039377

CALCULATED PROPERTIES

• Acid pKa: 13.963255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.160161
• LogD (pH = 7.4): 2.9278276
• Log P: 3.6611137
• Molar Refractivity: 102.5919 cm^3
• Polarizability: 39.488907 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Benzene; Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H103702

Antidyskinetic; antipsychotic.

REFERENCES

• Janicki, C.A., et al.: Anal. Profiles Drug Subs., 9, 341 (1980)
• Beresford, R., et al.: Drugs, 33, 31 (1987)