1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase ID: 497246
• Molecular Formular: C21H32N4O3S
• Molecular Mass: 420.56878
• Monoisotopic Mass: 420.2195119
• SMILES: c1(n(c(cn1)CN1C(CN(c2c(OC)cccc2)CC1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C21H32N4O3S/c1-16(2)13-25-18(12-22-21(25)29(5,26)27)15-23-10-11-24(14-17(23)3)19-8-6-7-9-20(19)28-4/h6-9,12,16-17H,10-11,13-15H2,1-5H3
• InChIKey: NBNYRJYDXPCPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC Traditional name: 1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-4-(2-methoxyphenyl)-2-methylpiperazine
• Synonyms: 1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311186
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.629913
• LogD (pH = 7.4): 2.7048116
• Log P: 2.7058551
• Molar Refractivity: 116.9814 cm^3
• Polarizability: 45.529118 Å^3
• Polar Surface Area: 67.67 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: 2.91
• LOG S: -1.83
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4