1-(5-{[benzyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 691751
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C24H35N3O3/c1-25-11-13-27(14-12-25)18-22(28)19-30-24-15-21(9-10-23(24)29-3)17-26(2)16-20-7-5-4-6-8-20/h4-10,15,22,28H,11-14,16-19H2,1-3H3
• InChIKey: YOVRLIOTFOZFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[benzyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(5-{[benzyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-(5-{[benzyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.816773
• LogD (pH = 7.4): 0.7174182
• Log P: 2.5592024
• Molar Refractivity: 122.1714 cm^3
• Polarizability: 47.85169 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -0.88
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9