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

• ChemBase ID: 865130
• Molecular Formular: C23H26F2N4O
• Molecular Mass: 412.4755464
• Monoisotopic Mass: 412.20746791
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(F)cccc2)CC1)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H26F2N4O/c24-20-5-3-6-21(12-20)29-15-18(13-26-29)14-27-9-10-28(22(17-27)8-11-30)16-19-4-1-2-7-23(19)25/h1-7,12-13,15,22,30H,8-11,14,16-17H2
• InChIKey: YEAYQVHKVJLAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2526139
• LogD (pH = 7.4): 2.907512
• Log P: 3.2870824
• Molar Refractivity: 114.8858 cm^3
• Polarizability: 43.97556 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: 4.32
• LOG S: -3.08
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7