1-ethyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 789435
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NC1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C20H25N3O4/c1-4-23-14(3)12-13(2)17(20(23)26)18(24)21-15-7-9-22(10-8-15)19(25)16-6-5-11-27-16/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,21,24)
• InChIKey: PBONPZIJWFTKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: 1-ethyl-N-[1-(2-furoyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.743254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2148774
• LogD (pH = 7.4): 0.21487796
• Log P: 0.214878
• Molar Refractivity: 103.3686 cm^3
• Polarizability: 38.1787 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.75
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 4