1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase ID: 847545
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: N1(C(=O)COc2cnccc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)COc1cccnc1
• InChI: InChI=1S/C15H18N4O2/c20-15(11-21-13-4-1-6-16-9-13)19-8-2-3-12(10-19)14-5-7-17-18-14/h1,4-7,9,12H,2-3,8,10-11H2,(H,17,18)
• InChIKey: LTMQNQPMNYUTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• Synonyms: 3-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethoxy}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1094529
• LogD (pH = 7.4): 0.17436163
• Log P: 0.17527226
• Molar Refractivity: 78.3932 cm^3
• Polarizability: 29.895933 Å^3
• Polar Surface Area: 71.11 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: 0.67
• LOG S: -1.86
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4