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

• ChemBase ID: 530324
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-2-31-24-11-7-6-10-21(24)18-29-14-13-28(19-23(29)12-15-30)17-22-16-26-27-25(22)20-8-4-3-5-9-20/h3-11,16,23,30H,2,12-15,17-19H2,1H3,(H,26,27)
• InChIKey: RYBJXWMGSWQGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8479
• LogD (pH = 7.4): 2.622207
• Log P: 3.4522564
• Molar Refractivity: 125.7547 cm^3
• Polarizability: 49.753483 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.12
• LOG S: -2.21
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7