ethyl 4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-amido]piperidine-1-carboxylate

• ChemBase ID: 445510
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H25N3O4/c1-4-24-17(23)20-9-7-12(8-10-20)18-15(21)13-5-6-14(11(2)3)19-16(13)22/h5-6,11-12H,4,7-10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: BESZQFSDZYNTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(6-isopropyl-2-oxo-1H-pyridine-3-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.694602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3402032
• LogD (pH = 7.4): 0.34001073
• Log P: 0.34020594
• Molar Refractivity: 91.7477 cm^3
• Polarizability: 34.468876 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.25
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 5