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

• ChemBase ID: 723682
• Molecular Formular: C29H25FN4O3
• Molecular Mass: 496.5322032
• Monoisotopic Mass: 496.1910689
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)c2oc(cc2)Oc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(o1)Oc1ccccc1)nccc2
• InChI: InChI=1S/C29H25FN4O3/c30-21-10-8-20(9-11-21)19-26-32-24-7-4-16-31-28(24)34(26)22-14-17-33(18-15-22)29(35)25-12-13-27(37-25)36-23-5-2-1-3-6-23/h1-13,16,22H,14-15,17-19H2
• InChIKey: WCCYCPQSNQPHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(5-phenoxyfuran-2-carbonyl)piperidine
• IUPAC Traditional name: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-(5-phenoxyfuran-2-carbonyl)piperidine
• Synonyms: 2-(4-fluorobenzyl)-3-[1-(5-phenoxy-2-furoyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4902387
• LogD (pH = 7.4): 4.4907694
• Log P: 4.490776
• Molar Refractivity: 135.3177 cm^3
• Polarizability: 52.21132 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.73
• LOG S: -6.95
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6