3-{2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 167400
• Molecular Formular: C23H27F2N3O2
• Molecular Mass: 415.4761864
• Monoisotopic Mass: 415.20713356
• SMILES: C1CCCn2c1nc(c(c2=O)CCN1CCC(CC1)C(=O)c1ccc(cc1F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C23H27F2N3O2/c1-15-18(23(30)28-10-3-2-4-21(28)26-15)9-13-27-11-7-16(8-12-27)22(29)19-6-5-17(24)14-20(19)25/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: VVQWCIXBRCHDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[4-(2,4-difluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[2-[4-(2,4-Difluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one; 3-[2-[4-(2,4-Difluorobenzoyl)piperidino]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 2,4-Difluorobenzoyl Risperidone Impurity

Database IDs

• CAS Number: 158697-67-7
• PubChem SID: 162261533
• PubChem CID: 29941101

CALCULATED PROPERTIES

• Acid pKa: 15.762914
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48039255
• LogD (pH = 7.4): 2.2233639
• Log P: 2.813177
• Molar Refractivity: 112.8072 cm^3
• Polarizability: 42.085636 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445715

Risperidone (R525000) impurity. Precursor to R525015.