2-{1-cyclohexyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 472525
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H32N4O/c1-15-16(12-19-20(15)2)13-21-9-10-22(18(14-21)8-11-23)17-6-4-3-5-7-17/h12,17-18,23H,3-11,13-14H2,1-2H3
• InChIKey: PENPMZWMAHDYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclohexyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclohexyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclohexyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7184856
• LogD (pH = 7.4): -0.30991578
• Log P: 1.6180788
• Molar Refractivity: 106.546 cm^3
• Polarizability: 36.81209 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -1.71
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5