N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]acetamide

• ChemBase ID: 595208
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)CN(C(=O)CCCNC(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-13(20)17-9-5-8-15(21)18-10-11-19(16(22)12-18)14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H,17,20)
• InChIKey: WVFPQOSHWUMUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]acetamide
• IUPAC Traditional name: N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]acetamide
• Synonyms: N-[4-oxo-4-(3-oxo-4-phenyl-1-piperazinyl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55771923
• LogD (pH = 7.4): -0.5577192
• Log P: -0.5577192
• Molar Refractivity: 82.026 cm^3
• Polarizability: 31.652235 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.29
• LOG S: -2.48
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5