2-{1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 863040
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(N2CC(N(Cc3ccccc3)CC2)CCO)nc2c(cc1CO)cccc2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1nc2ccccc2cc1CO
• InChI: InChI=1S/C23H27N3O2/c27-13-10-21-16-26(12-11-25(21)15-18-6-2-1-3-7-18)23-20(17-28)14-19-8-4-5-9-22(19)24-23/h1-9,14,21,27-28H,10-13,15-17H2
• InChIKey: QSFORWDNUPNQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-benzyl-4-[3-(hydroxymethyl)-2-quinolinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5644034
• LogD (pH = 7.4): 2.3546226
• Log P: 3.0672696
• Molar Refractivity: 113.0279 cm^3
• Polarizability: 44.471973 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -1.65
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6