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

• ChemBase ID: 484653
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C26H33N3O3/c1-18-19(2)26(32-3)9-8-20(18)15-29-12-11-28(17-22(29)10-13-30)16-21-14-25(31)23-6-4-5-7-24(23)27-21/h4-9,14,22,30H,10-13,15-17H2,1-3H3,(H,27,31)
• InChIKey: YYGFLIPPKVQDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.125121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2237555
• LogD (pH = 7.4): 2.9727767
• Log P: 3.7205927
• Molar Refractivity: 128.0169 cm^3
• Polarizability: 50.88787 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.77
• LOG S: -2.59
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 6