4-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

• ChemBase ID: 643710
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: c1(n(c(cn1)CN1CC(N(CC1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C20H30N4O2S/c1-4-27(25,26)20-21-14-19(16-23-13-12-22(3)17(2)15-23)24(20)11-10-18-8-6-5-7-9-18/h5-9,14,17H,4,10-13,15-16H2,1-3H3
• InChIKey: ZDRJQYMDEQGBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.970228
• LogD (pH = 7.4): 2.1608303
• Log P: 2.2502344
• Molar Refractivity: 110.3087 cm^3
• Polarizability: 43.31205 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.08
• LOG S: -0.52
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6