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

• ChemBase ID: 621866
• Molecular Formular: C20H38N4O3S
• Molecular Mass: 414.60572
• Monoisotopic Mass: 414.2664621
• SMILES: c1(n(c(cn1)CN1CCN(CC1)CCO)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN(CC1)CCO
• InChI: InChI=1S/C20H38N4O3S/c1-4-5-8-24-19(17-23-11-9-22(10-12-23)13-14-25)16-21-20(24)28(26,27)15-6-7-18(2)3/h16,18,25H,4-15,17H2,1-3H3
• InChIKey: XXAVASSLUBWANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2867681
• LogD (pH = 7.4): 2.1195416
• Log P: 2.1530008
• Molar Refractivity: 114.9628 cm^3
• Polarizability: 45.47214 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.5
• LOG S: -1.5
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 9