2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 557609
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(noc(c1)C)C1N(Cc2nc3c([nH]2)cccc3)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-10-15(20-22-12)16-8-4-5-9-21(16)11-17-18-13-6-2-3-7-14(13)19-17/h2-3,6-7,10,16H,4-5,8-9,11H2,1H3,(H,18,19)
• InChIKey: HFMDIJNIFVDVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.54
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.57

JChem

• Molar Refractivity: 85.4076 cm^3
• Polarizability: 33.834225 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.479895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1161056
• LogD (pH = 7.4): 2.6907113
• Log P: 2.7064414