2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide

• ChemBase ID: 548383
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCCCCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C24H35N3O3/c1-2-3-16-26-17-18-27(24(30)23(26)29)21(19-12-8-7-9-13-19)22(28)25-20-14-10-5-4-6-11-15-20/h7-9,12-13,20-21H,2-6,10-11,14-18H2,1H3,(H,25,28)
• InChIKey: ZWIQVLZOFVFKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide
• Synonyms: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclooctyl-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6889956
• LogD (pH = 7.4): 3.6889956
• Log P: 3.6889956
• Molar Refractivity: 116.952 cm^3
• Polarizability: 45.64175 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -6.55
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7