N-cyclooctyl-4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butanamide

• ChemBase ID: 665352
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H31N3O3/c26-20(23-18-9-5-2-1-3-6-10-18)13-14-21(27)24-15-16-25(22(28)17-24)19-11-7-4-8-12-19/h4,7-8,11-12,18H,1-3,5-6,9-10,13-17H2,(H,23,26)
• InChIKey: AQDDXOAFFPNKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butanamide
• IUPAC Traditional name: N-cyclooctyl-4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butanamide
• Synonyms: N-cyclooctyl-4-oxo-4-(3-oxo-4-phenyl-1-piperazinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9518942
• LogD (pH = 7.4): 1.9518942
• Log P: 1.9518942
• Molar Refractivity: 107.5965 cm^3
• Polarizability: 41.95429 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: 2.68
• LOG S: -4.3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5