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

• ChemBase ID: 502649
• Molecular Formular: C23H27FN4O
• Molecular Mass: 394.4850832
• Monoisotopic Mass: 394.21688972
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H27FN4O/c24-23-5-2-1-4-20(23)17-27-14-13-26(18-22(27)10-15-29)16-19-6-8-21(9-7-19)28-12-3-11-25-28/h1-9,11-12,22,29H,10,13-18H2
• InChIKey: YCXIXIQILLOCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-fluorobenzyl)-4-[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): 0.58386546
• LogD (pH = 7.4): 2.3562443
• Log P: 3.1443806
• Molar Refractivity: 114.6694 cm^3
• Polarizability: 44.321922 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: 3.97
• LOG S: -2.25
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7