2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 547144
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)Cc2n3c(nc2)c(ccc3)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1cccc2)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H22N6O/c1-15-5-4-10-26-17(14-22-20(15)26)13-19(28)25-11-7-16(8-12-25)21-24-23-18-6-2-3-9-27(18)21/h2-6,9-10,14,16H,7-8,11-13H2,1H3
• InChIKey: JOEPPXJAJQKVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethanone
• Synonyms: 3-{1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidin-4-yl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.104715265
• LogD (pH = 7.4): 0.6384498
• Log P: 0.6897486
• Molar Refractivity: 110.1098 cm^3
• Polarizability: 40.092346 Å^3
• Polar Surface Area: 67.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.88
• Polar Surface Area: 67.8 Å^2
• Rotatable Bonds: 3