1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase ID: 569765
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H22N6O2/c1-10-20-13(21-24-10)8-11-3-6-22(7-4-11)16(23)15-14-12(2-5-17-15)18-9-19-14/h9,11,15,17H,2-8H2,1H3,(H,18,19)
• InChIKey: JXFUKPMWGLMFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• Synonyms: 4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6021104
• LogD (pH = 7.4): -0.37414822
• Log P: -0.26703483
• Molar Refractivity: 88.6843 cm^3
• Polarizability: 33.209755 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.36
• LOG S: -1.76
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 3