1-[(2-fluorophenyl)methyl]-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase ID: 763270
• Molecular Formular: C20H17FN4O3
• Molecular Mass: 380.3723832
• Monoisotopic Mass: 380.12846864
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H17FN4O3/c21-16-6-2-1-5-14(16)12-23-9-10-24(13-18(23)26)19(27)15-11-22-17-7-3-4-8-25(17)20(15)28/h1-8,11H,9-10,12-13H2
• InChIKey: AORMHWDIDCGYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• Synonyms: 3-{[4-(2-fluorobenzyl)-3-oxo-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -1.73

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.403019
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5797616
• LogD (pH = 7.4): 0.5797618
• Log P: 0.5797618
• Molar Refractivity: 101.1792 cm^3
• Polarizability: 37.28295 Å^3
• Polar Surface Area: 73.29 Å^2