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

• ChemBase ID: 629545
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H20N4O2/c1-14-7-9-23-13-16(22-18(23)11-14)20(26)24-10-8-21-19(25)17(24)12-15-5-3-2-4-6-15/h2-7,9,11,13,17H,8,10,12H2,1H3,(H,21,25)
• InChIKey: OPJGMDDUEDISEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9003202
• LogD (pH = 7.4): 1.9050354
• Log P: 1.9050959
• Molar Refractivity: 99.4248 cm^3
• Polarizability: 37.17625 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: 0.51
• LOG S: -2.18
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3