N-[1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]methanesulfonamide

• ChemBase ID: 507806
• Molecular Formular: C12H25N3O3S
• Molecular Mass: 291.4102
• Monoisotopic Mass: 291.16166268
• SMILES: S(=O)(=O)(NC(C(=O)N1CC(N(CC1)CC)(C)C)C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C12H25N3O3S/c1-6-15-8-7-14(9-12(15,3)4)11(16)10(2)13-19(5,17)18/h10,13H,6-9H2,1-5H3
• InChIKey: MRYPKTXSKGOEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
• Synonyms: N-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-methyl-2-oxoethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Polarizability: 30.194082 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.142456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9327502
• LogD (pH = 7.4): -1.2200334
• Log P: -0.7233372
• Molar Refractivity: 75.0134 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -1.75