3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 356893
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H19N3O4/c1-11-10-13(15(21)18-12(11)2)16(22)19-5-7-20(8-6-19)17(23)14-4-3-9-24-14/h3-4,9-10H,5-8H2,1-2H3,(H,18,21)
• InChIKey: CCTORADJVJPAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.219 cm^3
• Polarizability: 32.684334 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.002597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32161805
• LogD (pH = 7.4): -0.32171258
• Log P: -0.3216165

供应商提供(Chembridge)

• Polar Surface Area: 86.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.64