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

• ChemBase ID: 528772
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-15(2)12-23-9-8-22(14-17(23)7-10-24)13-16-11-20(25)18-5-3-4-6-19(18)21-16/h3-6,11,15,17,24H,7-10,12-14H2,1-2H3,(H,21,25)
• InChIKey: ZASXVPHAPWILJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.7649148
• LogD (pH = 7.4): 0.8793916
• Log P: 2.084915
• Molar Refractivity: 100.6029 cm^3
• Polarizability: 40.775497 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.060394
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.72
• LOG S: -1.45
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2