tert-butyl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 112927
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(=O)[nH]c2c(n1C1CCN(C(=O)OC(C)(C)C)CC1)cccn2
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)OC(C)(C)C
• InChI: InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)19-9-6-11(7-10-19)20-12-5-4-8-17-13(12)18-14(20)21/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,18,21)
• InChIKey: ZLMQZSUGKKTLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{2-oxo-3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
• Synonyms: tert-butyl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

Database IDs

• CAS Number: 781649-87-4
• MDL Number: MFCD13184781
• PubChem SID: 162097734
• PubChem CID: 22293220

CALCULATED PROPERTIES

• Acid pKa: 10.688179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4922311
• LogD (pH = 7.4): 1.4939083
• Log P: 1.4941452
• Molar Refractivity: 86.4188 cm^3
• Polarizability: 32.502758 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 204 °C

Product Information

• Purity: >97%