3-({[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 390850
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C15H18N4O2/c20-15(13-8-17-18-9-13)19-6-2-4-14(10-19)21-11-12-3-1-5-16-7-12/h1,3,5,7-9,14H,2,4,6,10-11H2,(H,17,18)
• InChIKey: AHONHCHVFKRLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44063002
• LogD (pH = 7.4): 0.49882427
• Log P: 0.50081193
• Molar Refractivity: 79.3276 cm^3
• Polarizability: 29.700754 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: -0.38
• LOG S: -0.97
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4