3,3-dimethyl-4-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 606557
• Molecular Formular: C18H32N4O3S
• Molecular Mass: 384.53668
• Monoisotopic Mass: 384.2195119
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(C(=O)NCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCNC(=O)C1(C)C)C
• InChI: InChI=1S/C18H32N4O3S/c1-13(2)7-9-22-15(11-20-17(22)26(24,25)14(3)4)12-21-10-8-19-16(23)18(21,5)6/h11,13-14H,7-10,12H2,1-6H3,(H,19,23)
• InChIKey: YXDZOBUFKHFEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-4-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3,3-dimethyl-4-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperazin-2-one
• Synonyms: 4-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-3,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.343839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8755023
• LogD (pH = 7.4): 1.8777802
• Log P: 1.8778098
• Molar Refractivity: 103.2719 cm^3
• Polarizability: 40.86943 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -0.6
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5