4-{[1-(1H-pyrazole-4-carbonyl)piperidin-2-yl]methyl}morpholine

• ChemBase ID: 717911
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1c[nH]nc1
• InChI: InChI=1S/C14H22N4O2/c19-14(12-9-15-16-10-12)18-4-2-1-3-13(18)11-17-5-7-20-8-6-17/h9-10,13H,1-8,11H2,(H,15,16)
• InChIKey: KJZBIJDTSKEVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1H-pyrazole-4-carbonyl)piperidin-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[1-(1H-pyrazole-4-carbonyl)piperidin-2-yl]methyl}morpholine
• Synonyms: 4-{[1-(1H-pyrazol-4-ylcarbonyl)piperidin-2-yl]methyl}morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -1.95

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.96428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83592033
• LogD (pH = 7.4): 0.2221056
• Log P: 0.28569952
• Molar Refractivity: 77.523 cm^3
• Polarizability: 29.17804 Å^3
• Polar Surface Area: 61.46 Å^2