2-methyl-1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(4-methylphenyl)piperazine

• ChemBase ID: 847821
• Molecular Formular: C24H38N4O2S
• Molecular Mass: 446.64912
• Monoisotopic Mass: 446.27154748
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CN(c2ccc(cc2)C)CC1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCN(CC1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H38N4O2S/c1-18(2)11-12-28-23(15-25-24(28)31(29,30)19(3)4)17-26-13-14-27(16-21(26)6)22-9-7-20(5)8-10-22/h7-10,15,18-19,21H,11-14,16-17H2,1-6H3
• InChIKey: DVGHSBOTHAZXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-4-(4-methylphenyl)piperazine
• IUPAC Traditional name: 2-methyl-1-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}-4-(4-methylphenyl)piperazine
• Synonyms: 1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6847234
• LogD (pH = 7.4): 4.8193073
• Log P: 4.821324
• Molar Refractivity: 129.2388 cm^3
• Polarizability: 50.292 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.76
• LOG S: -3.55
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6