3-benzyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperazin-2-one

• ChemBase ID: 515768
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(10-9-17-15-24-12-5-4-8-19(24)23-17)25-13-11-22-21(27)18(25)14-16-6-2-1-3-7-16/h1-8,12,15,18H,9-11,13-14H2,(H,22,27)
• InChIKey: KVIHFIIDHSYLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperazin-2-one
• Synonyms: 3-benzyl-4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56509733
• LogD (pH = 7.4): 1.2771022
• Log P: 1.3044742
• Molar Refractivity: 102.9842 cm^3
• Polarizability: 39.29872 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.83
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5