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

• ChemBase ID: 862207
• Molecular Formular: C23H27FN4O2S
• Molecular Mass: 442.5494832
• Monoisotopic Mass: 442.18387534
• SMILES: c1(n(c(cn1)CN1CCN(Cc2ccccc2)CC1)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27FN4O2S/c1-31(29,30)23-25-15-21(28(23)17-20-9-5-6-10-22(20)24)18-27-13-11-26(12-14-27)16-19-7-3-2-4-8-19/h2-10,15H,11-14,16-18H2,1H3
• InChIKey: NSFGJGLVYRWNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)piperazine
• IUPAC Traditional name: 1-benzyl-4-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)piperazine
• Synonyms: 1-benzyl-4-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.308874
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8385174
• LogD (pH = 7.4): 2.84858
• Log P: 2.903176
• Molar Refractivity: 121.2983 cm^3
• Polarizability: 47.115135 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.68
• LOG S: -0.85
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6