1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-4-yl)piperazine

• ChemBase ID: 685305
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C1CCOCC1)n1cccn1
• InChI: InChI=1S/C20H28N4O2/c1-25-19-3-4-20(24-8-2-7-21-24)17(15-19)16-22-9-11-23(12-10-22)18-5-13-26-14-6-18/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3
• InChIKey: VQZSQZCMEJXGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-(oxan-4-yl)piperazine
• Synonyms: 1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5391343
• LogD (pH = 7.4): 0.06534164
• Log P: 1.6510955
• Molar Refractivity: 103.9512 cm^3
• Polarizability: 40.624893 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -3.0
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5