3-{2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl](2H4)ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 169168
• Molecular Formular: C23H27FN4O3
• Molecular Mass: 426.4838832
• Monoisotopic Mass: 426.20671896
• SMILES: C1(CCCn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1cc(cc2)F)C)O
• Canonical SMILES: Fc1ccc2c(c1)c(no2)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2O
• InChI: InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-13-16(24)4-5-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
• InChIKey: SVATZOFABXGUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl](^2H₄)ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl](^2H₄)ethyl}-9-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl-d4]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 5-Fluoro Paliperidone-d4

Database IDs

• PubChem SID: 162263300
• PubChem CID: 71316850

CALCULATED PROPERTIES

• Acid pKa: 13.742356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2916234
• LogD (pH = 7.4): 0.40360174
• Log P: 1.7565552
• Molar Refractivity: 116.0414 cm^3
• Polarizability: 44.54612 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595172

Labelled Paliperidone (P141000) impurity.