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

• ChemBase ID: 653390
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C23H34N4O/c1-19-16-22(27-12-5-11-24-27)9-8-20(19)17-25-13-14-26(23(18-25)10-15-28)21-6-3-2-4-7-21/h5,8-9,11-12,16,21,23,28H,2-4,6-7,10,13-15,17-18H2,1H3
• InChIKey: ZZICZQJNEFVAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19916335
• LogD (pH = 7.4): 1.4800327
• Log P: 3.5898974
• Molar Refractivity: 115.8958 cm^3
• Polarizability: 45.351406 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.44
• LOG S: -2.62
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6