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

• ChemBase ID: 528054
• Molecular Formular: C19H36N4O3S
• Molecular Mass: 400.57914
• Monoisotopic Mass: 400.25081203
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCN(CC1)CCOC)CCC(C)C
• Canonical SMILES: COCCN1CCN(CC1)Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C
• InChI: InChI=1S/C19H36N4O3S/c1-16(2)6-7-23-18(14-20-19(23)27(24,25)17(3)4)15-22-10-8-21(9-11-22)12-13-26-5/h14,16-17H,6-13,15H2,1-5H3
• InChIKey: SIIQNJFKNFWSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0335745
• LogD (pH = 7.4): 1.9149095
• Log P: 1.9532319
• Molar Refractivity: 110.3238 cm^3
• Polarizability: 43.705112 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.92
• LOG S: 0.35
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7