[2-({4-[2-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase ID: 589345
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H24N4O2/c27-17-19-7-2-1-6-18(19)16-24-12-14-25(15-13-24)22(28)20-8-3-4-9-21(20)26-11-5-10-23-26/h1-11,27H,12-17H2
• InChIKey: GVKNNDPRCHBRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({4-[2-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [2-({4-[2-(pyrazol-1-yl)benzoyl]piperazin-1-yl}methyl)phenyl]methanol
• Synonyms: [2-({4-[2-(1H-pyrazol-1-yl)benzoyl]-1-piperazinyl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.916058
• LogD (pH = 7.4): 2.0785496
• Log P: 2.1612997
• Molar Refractivity: 110.7701 cm^3
• Polarizability: 42.29873 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5