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

• ChemBase ID: 744607
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H32N4O/c27-14-11-21-17-25(12-13-26(21)20-9-5-2-6-10-20)16-19-15-23-24-22(19)18-7-3-1-4-8-18/h1,3-4,7-8,15,20-21,27H,2,5-6,9-14,16-17H2,(H,23,24)
• InChIKey: PFIXZTAGNGJIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.054349404
• LogD (pH = 7.4): 1.2461138
• Log P: 3.327917
• Molar Refractivity: 110.9445 cm^3
• Polarizability: 44.284546 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.83
• LOG S: -2.4
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6