4-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 571672
• Molecular Formular: C18H32N4O3S
• Molecular Mass: 384.53668
• Monoisotopic Mass: 384.2195119
• SMILES: c1(n(c(cn1)CN1CC(=O)NCC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H32N4O3S/c1-4-5-9-22-16(13-21-10-8-19-17(23)14-21)12-20-18(22)26(24,25)11-6-7-15(2)3/h12,15H,4-11,13-14H2,1-3H3,(H,19,23)
• InChIKey: DWZMUNOPJWAWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}piperazin-2-one
• Synonyms: 4-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.718389
• LogD (pH = 7.4): 1.7191648
• Log P: 1.7191751
• Molar Refractivity: 103.4549 cm^3
• Polarizability: 40.86949 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -1.05
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7