1-ethyl-6-oxo-N-(pyridin-3-yl)piperidine-3-carboxamide

• ChemBase ID: 454861
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)CCC(C(=O)Nc2cnccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)Nc1cccnc1
• InChI: InChI=1S/C13H17N3O2/c1-2-16-9-10(5-6-12(16)17)13(18)15-11-4-3-7-14-8-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,15,18)
• InChIKey: HQQDVRNAJHDXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-oxo-N-(pyridin-3-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-6-oxo-N-(pyridin-3-yl)piperidine-3-carboxamide
• Synonyms: 1-ethyl-6-oxo-N-3-pyridinyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.553285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.012193305
• LogD (pH = 7.4): 0.0403479
• Log P: 0.040724833
• Molar Refractivity: 68.7105 cm^3
• Polarizability: 25.856293 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -1.74
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3