2-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 668538
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C22H31N3O2/c26-13-10-19-16-24(11-12-25(19)18-6-2-1-3-7-18)15-17-14-22(27)20-8-4-5-9-21(20)23-17/h4-5,8-9,14,18-19,26H,1-3,6-7,10-13,15-16H2,(H,23,27)
• InChIKey: JQLZRTLLPDYNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-{[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.097728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3636374
• LogD (pH = 7.4): 1.1238402
• Log P: 2.5791404
• Molar Refractivity: 107.8729 cm^3
• Polarizability: 43.729534 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.11
• LOG S: -2.29
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5