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

• ChemBase ID: 758737
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(n(c(cn1)CN1CC(=O)NCC1)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: O=C1NCCN(C1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)18-20-12-16(13-21-11-9-19-17(23)14-21)22(18)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13-14H2,1H3,(H,19,23)
• InChIKey: GDOOMFBSOJBEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.644515
• LogD (pH = 7.4): 0.6452929
• Log P: 0.64530313
• Molar Refractivity: 100.6097 cm^3
• Polarizability: 39.336475 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -0.46
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6