1-(furan-2-yl)-2-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 595496
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)c2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H20N4O4/c1-22-20(27)24(15-8-3-2-4-9-15)18(21-22)14-7-5-11-23(13-14)19(26)17(25)16-10-6-12-28-16/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3
• InChIKey: LFSBLNJLLFTFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• Synonyms: 5-{1-[2-furyl(oxo)acetyl]piperidin-3-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1889596
• LogD (pH = 7.4): 2.1889596
• Log P: 2.1889596
• Molar Refractivity: 100.583 cm^3
• Polarizability: 38.12756 Å^3
• Polar Surface Area: 86.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.79
• LOG S: -2.61
• Polar Surface Area: 90.34 Å^2
• Rotatable Bonds: 4