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

• ChemBase ID: 527686
• Molecular Formular: C19H36N4O2S
• Molecular Mass: 384.57974
• Monoisotopic Mass: 384.25589741
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H36N4O2S/c1-5-6-9-23-18(16-22-12-10-21(4)11-13-22)15-20-19(23)26(24,25)14-7-8-17(2)3/h15,17H,5-14,16H2,1-4H3
• InChIKey: RXJGAXZVLWOKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8247691
• LogD (pH = 7.4): 2.7942414
• Log P: 2.843103
• Molar Refractivity: 108.6705 cm^3
• Polarizability: 43.00341 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: 4.03
• LOG S: -1.03
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7