5-methyl-1-(4-methylphenyl)-4-[2-(propylsulfanyl)acetyl]piperazin-2-one

• ChemBase ID: 718777
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CSCCC)c1ccc(cc1)C
• Canonical SMILES: CCCSCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O2S/c1-4-9-22-12-17(21)18-11-16(20)19(10-14(18)3)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: PRYRSQZQUGJEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-methylphenyl)-4-[2-(propylsulfanyl)acetyl]piperazin-2-one
• IUPAC Traditional name: 5-methyl-1-(4-methylphenyl)-4-[2-(propylsulfanyl)acetyl]piperazin-2-one
• Synonyms: 5-methyl-1-(4-methylphenyl)-4-[(propylthio)acetyl]-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.26
• LOG S: -4.32
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.3410137
• LogD (pH = 7.4): 2.3410137
• Log P: 2.3410137
• Molar Refractivity: 91.0301 cm^3
• Polarizability: 35.24676 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.29343
• H Acceptors: 2