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

• ChemBase ID: 790403
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1(C2CCOCC2)CCN(Cc2c(Cn3nccc3)cccc2)CC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H28N4O/c1-2-5-19(17-24-9-3-8-21-24)18(4-1)16-22-10-12-23(13-11-22)20-6-14-25-15-7-20/h1-5,8-9,20H,6-7,10-17H2
• InChIKey: GFWQZGYHCFFTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3013705
• LogD (pH = 7.4): 0.31566972
• Log P: 1.8752815
• Molar Refractivity: 112.6423 cm^3
• Polarizability: 39.197643 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -2.81
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5