1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase ID: 316210
• Molecular Formular: C18H25FN4
• Molecular Mass: 316.4163032
• Monoisotopic Mass: 316.20632504
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN4/c1-3-18-20-14(2)17(21-18)13-23-9-7-22(8-10-23)12-15-5-4-6-16(19)11-15/h4-6,11H,3,7-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: QQTYPZZBFLOTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• Synonyms: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(3-fluorobenzyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46457922
• LogD (pH = 7.4): 1.9373195
• Log P: 2.3854392
• Molar Refractivity: 91.9712 cm^3
• Polarizability: 35.123837 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -3.2
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5