1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}azocane

• ChemBase ID: 442232
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2C)N1CCCCCCC1
• InChI: InChI=1S/C16H20FN3O/c1-12-8-7-11-20-14(17)13(18-15(12)20)16(21)19-9-5-3-2-4-6-10-19/h7-8,11H,2-6,9-10H2,1H3
• InChIKey: RMQSXAWTZWLSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}azocane
• IUPAC Traditional name: 1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}azocane
• Synonyms: 2-(azocan-1-ylcarbonyl)-3-fluoro-8-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7276506
• LogD (pH = 7.4): 2.7277815
• Log P: 2.7277832
• Molar Refractivity: 80.9923 cm^3
• Polarizability: 29.736559 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.45
• LOG S: -3.4
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1