ethyl 4-(3-cyano-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate

• ChemBase ID: 487108
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H18N4O4/c1-2-25-17(24)20-6-3-12(4-7-20)21-8-5-14-13(16(21)23)9-11(10-18)15(22)19-14/h5,8-9,12H,2-4,6-7H2,1H3,(H,19,22)
• InChIKey: BONKDFCEOJVINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-cyano-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(3-cyano-2,5-dioxo-1H-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
• Synonyms: ethyl 4-(3-cyano-2,5-dioxo-1,5-dihydro-1,6-naphthyridin-6(2H)-yl)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74971217
• LogD (pH = 7.4): -0.76321757
• Log P: -0.74953645
• Molar Refractivity: 90.7578 cm^3
• Polarizability: 33.39217 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -2.41
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 3