1-(4-fluorophenyl)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase ID: 403969
• Molecular Formular: C17H23FN4
• Molecular Mass: 302.3897232
• Monoisotopic Mass: 302.19067498
• SMILES: c1(n(cnc1)C(C)C)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C17H23FN4/c1-14(2)22-13-19-11-17(22)12-20-7-9-21(10-8-20)16-5-3-15(18)4-6-16/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: NCNJWPPZVOWHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[(3-isopropylimidazol-4-yl)methyl]piperazine
• Synonyms: 1-(4-fluorophenyl)-4-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1337377
• LogD (pH = 7.4): 2.4012644
• Log P: 2.5941744
• Molar Refractivity: 88.2621 cm^3
• Polarizability: 32.973255 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: 2
• H Donor: 0
• Log P: 1.84
• LOG S: -1.97
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4