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

• ChemBase ID: 652462
• Molecular Formular: C29H30N4O
• Molecular Mass: 450.5747
• Monoisotopic Mass: 450.2419616
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2ccc(c3ccc(cc3)C)cc2)CC1)C1CCC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C29H30N4O/c1-20-7-9-21(10-8-20)22-11-13-24(14-12-22)29(34)32-18-15-25(16-19-32)33-27(23-4-2-5-23)31-26-6-3-17-30-28(26)33/h3,6-14,17,23,25H,2,4-5,15-16,18-19H2,1H3
• InChIKey: HQLOLVCMGUTQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[4-(4-methylphenyl)benzoyl]piperidine
• IUPAC Traditional name: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-[4-(4-methylphenyl)benzoyl]piperidine
• Synonyms: 2-cyclobutyl-3-{1-[(4'-methyl-4-biphenylyl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2481956
• LogD (pH = 7.4): 5.248912
• Log P: 5.248921
• Molar Refractivity: 134.672 cm^3
• Polarizability: 53.324272 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.6
• LOG S: -8.32
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4