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

• ChemBase ID: 165563
• Molecular Formular: C21H23ClFNO2
• Molecular Mass: 375.8642232
• Monoisotopic Mass: 375.14013488
• SMILES: c1ccc(c(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)Cl)O)F
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccccc1F
• InChI: InChI=1S/C21H23ClFNO2/c22-17-9-7-16(8-10-17)21(26)11-14-24(15-12-21)13-3-6-20(25)18-4-1-2-5-19(18)23/h1-2,4-5,7-10,26H,3,6,11-15H2
• InChIKey: URVMQMKGIVIILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162259696
• PubChem CID: 71315273

CALCULATED PROPERTIES

• Acid pKa: 13.953303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2607176
• LogD (pH = 7.4): 3.0157745
• Log P: 3.6611137
• Molar Refractivity: 102.5919 cm^3
• Polarizability: 39.49107 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D228782

Labelled analogue of 4-Defluoro-2-fluoro Haloperidol, a positional isomer and impurity of the antipsychotic agent Haloperidol (H103700).