N-[2-({2-oxo-2-[3-oxo-2-(propan-2-yl)piperazin-1-yl]ethyl}sulfanyl)phenyl]acetamide

• ChemBase ID: 598429
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: N1(C(C(=O)NCC1)C(C)C)C(=O)CSc1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1SCC(=O)N1CCNC(=O)C1C(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-11(2)16-17(23)18-8-9-20(16)15(22)10-24-14-7-5-4-6-13(14)19-12(3)21/h4-7,11,16H,8-10H2,1-3H3,(H,18,23)(H,19,21)
• InChIKey: FEGGGUAGAUBXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-oxo-2-[3-oxo-2-(propan-2-yl)piperazin-1-yl]ethyl}sulfanyl)phenyl]acetamide
• IUPAC Traditional name: N-(2-{[2-(2-isopropyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanyl}phenyl)acetamide
• Synonyms: N-(2-{[2-(2-isopropyl-3-oxopiperazin-1-yl)-2-oxoethyl]thio}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82568353
• LogD (pH = 7.4): 0.8256828
• Log P: 0.82568353
• Molar Refractivity: 95.8517 cm^3
• Polarizability: 36.541294 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.1
• LOG S: -3.14
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5