3-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 575898
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C13H22N4O3S/c1-10(2)7-16-5-6-17(11(3)13(16)18)21(19,20)12-8-15(4)9-14-12/h8-11H,5-7H2,1-4H3
• InChIKey: AHVILGNSDWBFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 3-methyl-4-(1-methylimidazol-4-ylsulfonyl)-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 1-isobutyl-3-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.07
• LOG S: -2.86
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 80.1436 cm^3
• Polarizability: 31.329208 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.174921
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4854916
• LogD (pH = 7.4): 0.4862183
• Log P: 0.4862276