1-{1-[2-(2,4-difluorophenyl)-1H-imidazol-1-yl]propan-2-yl}-4-methylpiperazine

• ChemBase ID: 596748
• Molecular Formular: C17H22F2N4
• Molecular Mass: 320.3801864
• Monoisotopic Mass: 320.18125316
• SMILES: c1(c2c(cc(cc2)F)F)n(CC(N2CCN(CC2)C)C)ccn1
• Canonical SMILES: CN1CCN(CC1)C(Cn1ccnc1c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H22F2N4/c1-13(22-9-7-21(2)8-10-22)12-23-6-5-20-17(23)15-4-3-14(18)11-16(15)19/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: PQSDCWNGSUBECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2,4-difluorophenyl)-1H-imidazol-1-yl]propan-2-yl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[2-(2,4-difluorophenyl)imidazol-1-yl]propan-2-yl}-4-methylpiperazine
• Synonyms: 1-{2-[2-(2,4-difluorophenyl)-1H-imidazol-1-yl]-1-methylethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5404091
• LogD (pH = 7.4): 1.4723716
• Log P: 2.6709652
• Molar Refractivity: 97.9319 cm^3
• Polarizability: 33.700512 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -1.6
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4