1-[benzyl(methyl)amino]-3-(4-{[benzyl(methyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 489203
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: N(CC(COc1ccc(CN(Cc2ccccc2)C)cc1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C26H32N2O2/c1-27(17-22-9-5-3-6-10-22)19-24-13-15-26(16-14-24)30-21-25(29)20-28(2)18-23-11-7-4-8-12-23/h3-16,25,29H,17-21H2,1-2H3
• InChIKey: VNHQXCQKZLFNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-(4-{[benzyl(methyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(4-{[benzyl(methyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(4-{[benzyl(methyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3043056
• LogD (pH = 7.4): 2.1595397
• Log P: 4.5942273
• Molar Refractivity: 124.2707 cm^3
• Polarizability: 48.65821 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.79
• LOG S: -3.05
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11