3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 103990
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: Cc1c(CCN2CCC(CC2)C(=O)c2ccc(F)cc2)c(=O)n2ccccc2n1
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2
• InChI: InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3
• InChIKey: HXCNRYXBZNHDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methylpyrido[1,2-a]pyrimidin-4-one; pirenperone
• Synonyms: 3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]-ethyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; PIRENPERONE; 3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2-methyl-4H-pyrido-[1,2-a] pyrimidin-4-one; R-47,465; Pirenperone

Database IDs

• CAS Number: 75444-65-4
• EC Number: 278-213-5
• MDL Number: MFCD00069332
• PubChem SID: 24278110; 162091037
• PubChem CID: 4847

CALCULATED PROPERTIES

• Acid pKa: 16.567078
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34274617
• LogD (pH = 7.4): 2.1082861
• Log P: 2.8223777
• Molar Refractivity: 113.7772 cm^3
• Polarizability: 41.89418 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble11 mg/mL; 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble5.0 mg/mL; methanol: soluble2.5 mg/mL
• Apperance: light yellow solid
• Melting Point: 150-152°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... HTR2A(3356), HTR2B(3357), HTR2C(3358)

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02153790

5-HT2 serotonin antagonist

Sigma Aldrich - P126

Biochem/physiol Actions
5-HT2 serotonin receptor antagonist.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P126.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.