1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine

• ChemBase ID: 728920
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(c2c(OCCCN3CCN(CC3)C)cccc2)ncc[nH]1
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H24N4O/c1-20-10-12-21(13-11-20)9-4-14-22-16-6-3-2-5-15(16)17-18-7-8-19-17/h2-3,5-8H,4,9-14H2,1H3,(H,18,19)
• InChIKey: AEXKPWXEWFYJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine
• Synonyms: 1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.319758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8008795
• LogD (pH = 7.4): 0.43557087
• Log P: 1.6475986
• Molar Refractivity: 99.5122 cm^3
• Polarizability: 35.163155 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.34
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6