1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)propanoyl]piperazin-2-one

• ChemBase ID: 547110
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)C(SC)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CSC(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C17H24N2O2S/c1-12-7-13(2)9-15(8-12)10-18-5-6-19(11-16(18)20)17(21)14(3)22-4/h7-9,14H,5-6,10-11H2,1-4H3
• InChIKey: IBELWNCVXWIOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)propanoyl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylbenzyl)-4-[2-(methylthio)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.415453
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2975864
• LogD (pH = 7.4): 2.2975864
• Log P: 2.2975864
• Molar Refractivity: 91.6596 cm^3
• Polarizability: 35.179764 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.48
• LOG S: -3.65
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4