1-(4-methoxyphenyl)-4-[2-(propylsulfanyl)acetyl]piperazin-2-one

• ChemBase ID: 568718
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: N1(C(=O)CN(C(=O)CSCCC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCCSCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H22N2O3S/c1-3-10-22-12-16(20)17-8-9-18(15(19)11-17)13-4-6-14(21-2)7-5-13/h4-7H,3,8-12H2,1-2H3
• InChIKey: IEROMBYTSZXYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307525
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2533458
• LogD (pH = 7.4): 1.2533458
• Log P: 1.2533458
• Molar Refractivity: 88.0333 cm^3
• Polarizability: 34.170715 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.36
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6