3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one

• ChemBase ID: 775061
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)Cc1cocc1
• InChI: InChI=1S/C23H28N4O4/c1-17(28)19-2-4-20(5-3-19)25-9-11-26(12-10-25)22(29)14-21-23(30)24-7-8-27(21)15-18-6-13-31-16-18/h2-6,13,16,21H,7-12,14-15H2,1H3,(H,24,30)
• InChIKey: FKGFUBCCQLCTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• Synonyms: 3-{2-[4-(4-acetylphenyl)-1-piperazinyl]-2-oxoethyl}-4-(3-furylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.089568965
• LogD (pH = 7.4): 0.6275247
• Log P: 0.64132905
• Molar Refractivity: 117.0449 cm^3
• Polarizability: 44.428226 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.2
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 6