2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 784461
• Molecular Formular: C18H24F2N4O
• Molecular Mass: 350.4061664
• Monoisotopic Mass: 350.19181785
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24F2N4O/c1-22-10-15(9-21-22)11-23-5-6-24(16(13-23)4-7-25)12-14-2-3-17(19)18(20)8-14/h2-3,8-10,16,25H,4-7,11-13H2,1H3
• InChIKey: QJWCLAQMOXIRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,4-difluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31744853
• LogD (pH = 7.4): 1.3005089
• Log P: 1.629124
• Molar Refractivity: 105.4275 cm^3
• Polarizability: 35.5142 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -1.86
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6