4-(furan-3-carbonyl)-3-methyl-1-phenylpiperazin-2-one

• ChemBase ID: 822072
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: N1(C(=O)c2cocc2)C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: CC1C(=O)N(CCN1C(=O)c1ccoc1)c1ccccc1
• InChI: InChI=1S/C16H16N2O3/c1-12-15(19)18(14-5-3-2-4-6-14)9-8-17(12)16(20)13-7-10-21-11-13/h2-7,10-12H,8-9H2,1H3
• InChIKey: XMYQXDCALUTFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-carbonyl)-3-methyl-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(furan-3-carbonyl)-3-methyl-1-phenylpiperazin-2-one
• Synonyms: 4-(3-furoyl)-3-methyl-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -1.83
• Polar Surface Area: 53.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.307833
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5850743
• LogD (pH = 7.4): 1.5850743
• Log P: 1.5850743
• Molar Refractivity: 77.4459 cm^3
• Polarizability: 29.319168 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2