2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3-benzoxazole

• ChemBase ID: 643952
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(nc2c(o1)cccc2)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: n1ccc([nH]1)C1CCCN(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-2-6-14-13(5-1)17-15(20-14)19-9-3-4-11(10-19)12-7-8-16-18-12/h1-2,5-8,11H,3-4,9-10H2,(H,16,18)
• InChIKey: WGICWBYJVJVOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-1,3-benzoxazole
• Synonyms: 2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5707808
• LogD (pH = 7.4): 2.571132
• Log P: 2.5711365
• Molar Refractivity: 76.9537 cm^3
• Polarizability: 29.759027 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: 2.76
• LOG S: -3.51
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2