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

• ChemBase ID: 865861
• Molecular Formular: C15H19ClN2O2S
• Molecular Mass: 326.84156
• Monoisotopic Mass: 326.08557654
• SMILES: N1(C(=O)CN(C(=O)CCSC)C(C1)C)c1ccc(cc1)Cl
• Canonical SMILES: CSCCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN2O2S/c1-11-9-18(13-5-3-12(16)4-6-13)15(20)10-17(11)14(19)7-8-21-2/h3-6,11H,7-10H2,1-2H3
• InChIKey: UNMPRIMDKMLPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291154
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1006532
• LogD (pH = 7.4): 2.1006532
• Log P: 2.1006532
• Molar Refractivity: 86.0729 cm^3
• Polarizability: 33.52544 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: 2.64
• LOG S: -3.84
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4