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

• ChemBase ID: 504254
• Molecular Formular: C20H38N4O2S
• Molecular Mass: 398.60632
• Monoisotopic Mass: 398.27154748
• SMILES: c1(n(c(cn1)CN1CC(N(CC1)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C20H38N4O2S/c1-6-7-10-24-19(16-23-12-11-22(5)18(4)15-23)14-21-20(24)27(25,26)13-8-9-17(2)3/h14,17-18H,6-13,15-16H2,1-5H3
• InChIKey: JXBUVABQUOZREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}-1,2-dimethylpiperazine
• Synonyms: 4-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9798933
• LogD (pH = 7.4): 3.1703176
• Log P: 3.259678
• Molar Refractivity: 113.0893 cm^3
• Polarizability: 44.844418 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.55
• LOG S: -1.42
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7