3-{benzyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-methylpropan-1-ol

• ChemBase ID: 865310
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: c1(n(ccn1)C)CN(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1nccn1C)Cc1ccccc1)C
• InChI: InChI=1S/C16H23N3O/c1-14(13-20)10-19(11-15-6-4-3-5-7-15)12-16-17-8-9-18(16)2/h3-9,14,20H,10-13H2,1-2H3
• InChIKey: RVUKZQWWSALPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{benzyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-methylpropan-1-ol
• IUPAC Traditional name: 3-{benzyl[(1-methylimidazol-2-yl)methyl]amino}-2-methylpropan-1-ol
• Synonyms: 3-{benzyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-methylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.020508451
• LogD (pH = 7.4): 1.4338987
• Log P: 1.6666695
• Molar Refractivity: 81.9659 cm^3
• Polarizability: 31.696472 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -1.68
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7