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

• ChemBase ID: 695954
• Molecular Formular: C20H29FN4O
• Molecular Mass: 360.4688632
• Monoisotopic Mass: 360.23253979
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O/c1-15(2)12-25-9-8-24(14-19(25)7-10-26)13-17-11-22-23-20(17)16-3-5-18(21)6-4-16/h3-6,11,15,19,26H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: LBGMSIIXUHNQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• Synonyms: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-isobutyl-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36434683
• LogD (pH = 7.4): 1.1408094
• Log P: 2.9156518
• Molar Refractivity: 103.8909 cm^3
• Polarizability: 40.931656 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -2.03
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6