2-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 661111
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2cc(no2)C(C)C)CC1
• Canonical SMILES: CC(c1noc(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)18-11-15(24-22-18)12-23-9-7-14(8-10-23)19-20-16-5-3-4-6-17(16)21-19/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: UOCKWWJZCYZBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26801446
• LogD (pH = 7.4): 2.4399714
• Log P: 3.2531066
• Molar Refractivity: 94.8605 cm^3
• Polarizability: 37.441013 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.91
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4