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

• ChemBase ID: 475587
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H27N3O2/c1-14(2)22-9-8-21(13-16(22)7-10-23)12-15-11-19(24)17-5-3-4-6-18(17)20-15/h3-6,11,14,16,23H,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: QUWVFYCUEVCTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.017249
• LogD (pH = 7.4): 0.723032
• Log P: 1.7268807
• Molar Refractivity: 96.0261 cm^3
• Polarizability: 38.929714 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: 3.1
• LOG S: -1.12
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4