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

• ChemBase ID: 483854
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(n(c(cn1)CN1C(C(=O)NCC1)CC)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C20H28N4O3S/c1-3-18-19(25)21-11-13-23(18)15-17-14-22-20(28(26,27)4-2)24(17)12-10-16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3,(H,21,25)
• InChIKey: NUFRFQGPWXMXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7981521
• LogD (pH = 7.4): 1.8009818
• Log P: 1.8010182
• Molar Refractivity: 109.6922 cm^3
• Polarizability: 43.009117 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: 2.81
• LOG S: -1.25
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6