4-{4-[4-chloro(2H4)phenyl]-4-hydroxypiperidin-1-yl}-1-(3-ethyl-4-fluorophenyl)butan-1-one

• ChemBase ID: 168590
• Molecular Formular: C23H27ClFNO2
• Molecular Mass: 403.9173832
• Monoisotopic Mass: 403.17143501
• SMILES: c1c(c(cc(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)Cl)O)CC)F
• Canonical SMILES: CCc1cc(ccc1F)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClFNO2/c1-2-17-16-18(5-10-21(17)25)22(27)4-3-13-26-14-11-23(28,12-15-26)19-6-8-20(24)9-7-19/h5-10,16,28H,2-4,11-15H2,1H3
• InChIKey: QITPBBUJMSLKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidin-1-yl}-1-(3-ethyl-4-fluorophenyl)butan-1-one
• IUPAC Traditional name: 4-{4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidin-1-yl}-1-(3-ethyl-4-fluorophenyl)butan-1-one
• Synonyms: 4-[4-(4-Chlorophenyl-d4)-4-hydroxy-1-piperidinyl]-1-(3-ethyl-4-fluorophenyl)-1-butanone; 3-Ethyl Haloperidol-d4

Database IDs

• PubChem SID: 162262722
• PubChem CID: 71316598

CALCULATED PROPERTIES

• Acid pKa: 13.963346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1021395
• LogD (pH = 7.4): 3.8712118
• Log P: 4.619104
• Molar Refractivity: 112.2341 cm^3
• Polarizability: 43.09052 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E918702

Labelled analogue of 3-Ethyl Haloperidol, an impurity of the antipsychotic agent Haloperidol (H103700).