4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase ID: 352419
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: c1(n(c(cn1)CN1CC(=O)N(CC1)c1ccccc1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O3S/c1-15(2)12-23-17(11-20-19(23)27(3,25)26)13-21-9-10-22(18(24)14-21)16-7-5-4-6-8-16/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: VUJWVGSDIUUNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-1-phenylpiperazin-2-one
• Synonyms: 4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.524267
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3123184
• LogD (pH = 7.4): 1.3135225
• Log P: 1.3135378
• Molar Refractivity: 105.0596 cm^3
• Polarizability: 41.235348 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.12
• LOG S: -1.04
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4