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

• ChemBase ID: 681948
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCCC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C22H32N4O2/c1-28-22-9-5-4-8-21(22)26-16-18(14-23-26)15-24-11-12-25(19-6-2-3-7-19)20(17-24)10-13-27/h4-5,8-9,14,16,19-20,27H,2-3,6-7,10-13,15,17H2,1H3
• InChIKey: PAUAUIWDDIYZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76892513
• LogD (pH = 7.4): 0.78145343
• Log P: 2.474236
• Molar Refractivity: 112.7168 cm^3
• Polarizability: 44.245598 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.67
• LOG S: -2.58
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6