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

• ChemBase ID: 169129
• Molecular Formular: C23H28FN3O3
• Molecular Mass: 413.4851232
• Monoisotopic Mass: 413.21146999
• SMILES: C1CCCn2c1nc(c(c2=O)CCN1CCC(CC1)C(=O)c1ccc(cc1F)O)C
• Canonical SMILES: Oc1ccc(c(c1)F)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C23H28FN3O3/c1-15-18(23(30)27-10-3-2-4-21(27)25-15)9-13-26-11-7-16(8-12-26)22(29)19-6-5-17(28)14-20(19)24/h5-6,14,16,28H,2-4,7-13H2,1H3
• InChIKey: JACMHIXAGJSBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-fluoro-4-hydroxybenzoyl)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-fluoro-4-hydroxybenzoyl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[2-[4-(2-Fluoro-4-hydroxybenzoyl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• PubChem SID: 162263261
• PubChem CID: 71316831

CALCULATED PROPERTIES

• Acid pKa: 6.8483577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14567012
• LogD (pH = 7.4): 1.3107119
• Log P: 1.2369324
• Molar Refractivity: 114.5717 cm^3
• Polarizability: 43.00955 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Foam

DETAILS

Toronto Research Chemicals - F591870

Side product in the preparation of a Risperidone (R525000) impurity.