2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 487250
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cn(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27FN4O2/c1-22-11-15(10-21-22)12-23-6-7-24(17(14-23)5-8-25)13-16-3-4-18(26-2)9-19(16)20/h3-4,9-11,17,25H,5-8,12-14H2,1-2H3
• InChIKey: UIGVTHDHAQCPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6007615
• LogD (pH = 7.4): 1.0094681
• Log P: 1.3287508
• Molar Refractivity: 111.6743 cm^3
• Polarizability: 38.346363 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.09
• LOG S: -0.49
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6