N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 679864
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCOCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C14H22N4O2/c19-14(11-9-15-16-10-11)17-12-1-5-18(6-2-12)13-3-7-20-8-4-13/h9-10,12-13H,1-8H2,(H,15,16)(H,17,19)
• InChIKey: YSCDQEOWFFAWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.223633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.985041
• LogD (pH = 7.4): -2.5565946
• Log P: -1.2763482
• Molar Refractivity: 77.6471 cm^3
• Polarizability: 29.178165 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.38
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3