1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 383951
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: N1(C(=O)CSC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CSCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C15H22N2OS/c1-12-6-4-5-7-14(12)16-8-9-17(13(2)10-16)15(18)11-19-3/h4-7,13H,8-11H2,1-3H3
• InChIKey: JNLNORBKFFQTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 2-methyl-4-(2-methylphenyl)-1-[(methylthio)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6903856
• LogD (pH = 7.4): 2.6987667
• Log P: 2.6988747
• Molar Refractivity: 82.7481 cm^3
• Polarizability: 31.50861 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.53
• LOG S: -3.39
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3