2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase ID: 674773
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1ccc(cc1)C
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-13-3-5-14(6-4-13)12-20-9-7-19-17(22)15(20)11-16(21)18-8-10-23-2/h3-6,15H,7-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: OAQXKTUNFQKZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• Synonyms: 2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(methylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17048433
• LogD (pH = 7.4): 1.2255746
• Log P: 1.2873107
• Molar Refractivity: 94.8505 cm^3
• Polarizability: 36.780952 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -1.78
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6