N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 569250
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: [nH]1c(C(=O)NCC2CN(CCC2)CC)cccc1=O
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C14H21N3O2/c1-2-17-8-4-5-11(10-17)9-15-14(19)12-6-3-7-13(18)16-12/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,15,19)(H,16,18)
• InChIKey: ABXCDZZWBYYGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.741654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3538194
• LogD (pH = 7.4): -1.885017
• Log P: -0.5716588
• Molar Refractivity: 76.9884 cm^3
• Polarizability: 28.52327 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.4
• LOG S: -2.09
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4