2-(4-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-cyclohexylpiperazin-2-yl)ethan-1-ol

• ChemBase ID: 847843
• Molecular Formular: C22H31ClN4O
• Molecular Mass: 402.96074
• Monoisotopic Mass: 402.21863931
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCCCC1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C22H31ClN4O/c23-21-8-4-5-9-22(21)27-16-18(14-24-27)15-25-11-12-26(20(17-25)10-13-28)19-6-2-1-3-7-19/h4-5,8-9,14,16,19-20,28H,1-3,6-7,10-13,15,17H2
• InChIKey: QWEXDTVSFOLJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35630992
• LogD (pH = 7.4): 1.7878549
• Log P: 3.6805208
• Molar Refractivity: 115.6594 cm^3
• Polarizability: 45.436726 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: 4.9
• LOG S: -3.45
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6