4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 636285
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: c1(n(c(cn1)CN1CC(=O)NCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H26N4O3S/c1-2-27(25,26)19-21-13-17(14-22-12-10-20-18(24)15-22)23(19)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,13H,2,6,9-12,14-15H2,1H3,(H,20,24)
• InChIKey: NQOLZONDFGXBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}piperazin-2-one
• Synonyms: 4-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.153514
• LogD (pH = 7.4): 1.15429
• Log P: 1.1543003
• Molar Refractivity: 105.2753 cm^3
• Polarizability: 41.172913 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -0.79
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7