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

• ChemBase ID: 166300
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1cccc2)C
• Canonical SMILES: Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2c1cccc2
• InChI: InChI=1S/C23H28N4O2/c1-16-18(23(28)27-12-5-4-8-21(27)24-16)11-15-26-13-9-17(10-14-26)22-19-6-2-3-7-20(19)29-25-22/h2-3,6-7,17H,4-5,8-15H2,1H3
• InChIKey: PLOGUXWMVNJOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106266-09-5
• PubChem SID: 162260433
• PubChem CID: 14372035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58911514
• LogD (pH = 7.4): 1.0933824
• Log P: 2.484919
• Molar Refractivity: 114.3328 cm^3
• Polarizability: 44.254787 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290065

Risperidone (R525000) impurity, as antipsychotics.