4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl decanoate

• ChemBase ID: 169837
• Molecular Formular: C31H41ClFNO3
• Molecular Mass: 530.1135432
• Monoisotopic Mass: 529.27590008
• SMILES: c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)Cl)OC(=O)CCCCCCCCC)F
• Canonical SMILES: CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
• InChIKey: GUTXTARXLVFHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl decanoate
• IUPAC Traditional name: haloperidol decanoate
• Synonyms: Decanoic Acid 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl Ester; Haldol Decanoate; Halomonth; KD 136; KD 16; Neoperidole; R 13762; Haloperidol Decanoate

Database IDs

• CAS Number: 74050-97-8
• PubChem SID: 162263969
• PubChem CID: 52919

CALCULATED PROPERTIES

• Acid pKa: 16.39652
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2429113
• LogD (pH = 7.4): 7.0166225
• Log P: 7.914756
• Molar Refractivity: 148.5773 cm^3
• Polarizability: 58.03281 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H103710

Antidyskinetic; antipsychotic.

REFERENCES

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