1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethan-1-one

• ChemBase ID: 733018
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: N(CC(CO)C)(Cc1ccc(C(=O)C)cc1)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1ccccc1)Cc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H25NO2/c1-16(15-22)12-21(13-18-6-4-3-5-7-18)14-19-8-10-20(11-9-19)17(2)23/h3-11,16,22H,12-15H2,1-2H3
• InChIKey: IPRKDWGBVVWHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethanone
• Synonyms: 1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49078116
• LogD (pH = 7.4): 2.2625248
• Log P: 3.0459445
• Molar Refractivity: 95.1902 cm^3
• Polarizability: 36.87687 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.31
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8