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

• ChemBase ID: 535733
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C24H29FN4O/c1-19-15-23(29-11-2-10-26-29)8-5-21(19)17-27-12-13-28(24(18-27)9-14-30)16-20-3-6-22(25)7-4-20/h2-8,10-11,15,24,30H,9,12-14,16-18H2,1H3
• InChIKey: QKGQLIQDIGCLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80997807
• LogD (pH = 7.4): 2.5672019
• Log P: 3.6578019
• Molar Refractivity: 119.7106 cm^3
• Polarizability: 46.08746 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.42
• LOG S: -3.4
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7