{3-[(2,4-difluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl}methanol

• ChemBase ID: 360636
• Molecular Formular: C21H21F2N3O2
• Molecular Mass: 385.4071464
• Monoisotopic Mass: 385.16018337
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1nc2n(c1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-16-6-5-15(17(23)10-16)11-21(14-27)7-3-9-26(13-21)20(28)18-12-25-8-2-1-4-19(25)24-18/h1-2,4-6,8,10,12,27H,3,7,9,11,13-14H2
• InChIKey: JUTDHMKCWCBFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-difluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2,4-difluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl}methanol
• Synonyms: [3-(2,4-difluorobenzyl)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6152494
• LogD (pH = 7.4): 2.6196804
• Log P: 2.6197374
• Molar Refractivity: 102.3514 cm^3
• Polarizability: 37.892204 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -4.74
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4