3-benzyl-4-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-2-one

• ChemBase ID: 389145
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C20H19FN4O2/c1-13-7-9-25-16(11-13)23-17(18(25)21)20(27)24-10-8-22-19(26)15(24)12-14-5-3-2-4-6-14/h2-7,9,11,15H,8,10,12H2,1H3,(H,22,26)
• InChIKey: UTOPYKBKOICLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-2-one
• Synonyms: 3-benzyl-4-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9364849
• LogD (pH = 7.4): 1.9365605
• Log P: 1.9365621
• Molar Refractivity: 99.5957 cm^3
• Polarizability: 36.873154 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: 0.38
• LOG S: -2.2
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3