1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 651563
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)C(Cn1nccc1)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-16(13-23-8-4-7-20-23)19(25)22-11-9-21(10-12-22)14-17-5-2-3-6-18(17)15-24/h2-8,16,24H,9-15H2,1H3
• InChIKey: GRQHRMZOFAVEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-methyl-3-(pyrazol-1-yl)propan-1-one
• Synonyms: [2-({4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0955513
• LogD (pH = 7.4): 1.0291364
• Log P: 1.1037407
• Molar Refractivity: 109.4141 cm^3
• Polarizability: 37.762222 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.95
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6