[2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase ID: 692981
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(c([nH]nc1C)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H26N4O/c1-14-18(15(2)20-19-14)12-22-9-7-21(8-10-22)11-16-5-3-4-6-17(16)13-23/h3-6,23H,7-13H2,1-2H3,(H,19,20)
• InChIKey: QMOYFKZZYIPXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• Synonyms: [2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0884341
• LogD (pH = 7.4): 0.67382586
• Log P: 1.354001
• Molar Refractivity: 95.5079 cm^3
• Polarizability: 36.0821 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -0.88
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5