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

• ChemBase ID: 633260
• Molecular Formular: C20H36N4O2S
• Molecular Mass: 396.59044
• Monoisotopic Mass: 396.25589741
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C1CCCCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H36N4O2S/c1-3-5-11-24-19(16-21-20(24)27(25,26)4-2)17-22-12-14-23(15-13-22)18-9-7-6-8-10-18/h16,18H,3-15,17H2,1-2H3
• InChIKey: XSKBCXLXAGBXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-cyclohexylpiperazine
• IUPAC Traditional name: 1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-4-cyclohexylpiperazine
• Synonyms: 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-cyclohexylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793205
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.79734534
• LogD (pH = 7.4): 2.491902
• Log P: 2.9436946
• Molar Refractivity: 111.4101 cm^3
• Polarizability: 44.117085 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: 6
• H Donor: 0
• Log P: 3.99
• LOG S: -1.27
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5