3-(3-fluorophenyl)-4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)piperazin-2-one

• ChemBase ID: 422048
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: c12n(c(CC(=O)N3C(C(=O)NCC3)c3cc(F)ccc3)cn1)cccc2C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H19FN4O2/c1-13-4-3-8-24-16(12-23-19(13)24)11-17(26)25-9-7-22-20(27)18(25)14-5-2-6-15(21)10-14/h2-6,8,10,12,18H,7,9,11H2,1H3,(H,22,27)
• InChIKey: OPPMBHSSSXKNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47918198
• LogD (pH = 7.4): 1.2221562
• Log P: 1.2734529
• Molar Refractivity: 99.1871 cm^3
• Polarizability: 37.06716 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.61
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3