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

• ChemBase ID: 572991
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C25H32N4O/c1-20-4-6-22(7-5-20)17-28-14-13-27(19-25(28)10-15-30)18-23-8-9-24(16-21(23)2)29-12-3-11-26-29/h3-9,11-12,16,25,30H,10,13-15,17-19H2,1-2H3
• InChIKey: NVXKYLORNKHLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethanol
• Synonyms: 2-{1-(4-methylbenzyl)-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): 1.0161906
• LogD (pH = 7.4): 2.7294054
• Log P: 4.0285215
• Molar Refractivity: 124.5354 cm^3
• Polarizability: 48.25168 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: 4.78
• LOG S: -3.59
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7