1-[4-(3-fluorophenyl)benzoyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase ID: 679552
• Molecular Formular: C27H27FN4O
• Molecular Mass: 442.5278832
• Monoisotopic Mass: 442.21688972
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2ccc(c3cc(F)ccc3)cc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F)nccc2
• InChI: InChI=1S/C27H27FN4O/c1-2-5-25-30-24-8-4-15-29-26(24)32(25)23-13-16-31(17-14-23)27(33)20-11-9-19(10-12-20)21-6-3-7-22(28)18-21/h3-4,6-12,15,18,23H,2,5,13-14,16-17H2,1H3
• InChIKey: YQLBEGHCIZPFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-fluorophenyl)benzoyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-[4-(3-fluorophenyl)benzoyl]-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7979455
• LogD (pH = 7.4): 4.7989287
• Log P: 4.798941
• Molar Refractivity: 127.0749 cm^3
• Polarizability: 50.046543 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.32
• LOG S: -7.52
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3