2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole

• ChemBase ID: 430277
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: c1cnc([nH]1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-2-4-13-12(3-1)18-15(20-13)19-9-5-11(6-10-19)14-16-7-8-17-14/h1-4,7-8,11H,5-6,9-10H2,(H,16,17)
• InChIKey: UBJPPSCNBPDCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole
• Synonyms: 2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.397697
• LogD (pH = 7.4): 2.1998613
• Log P: 2.3864563
• Molar Refractivity: 75.8167 cm^3
• Polarizability: 29.7673 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.87
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2