5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 401485
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-10-12(7-17)15(22)20-8-13(10)16(23)21-6-2-3-11(9-21)14-18-4-5-19-14/h4-5,8,11H,2-3,6,9H2,1H3,(H,18,19)(H,20,22)
• InChIKey: DYJHDUASUUYKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.113536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.190086
• LogD (pH = 7.4): -0.8984738
• Log P: -0.77323455
• Molar Refractivity: 84.0334 cm^3
• Polarizability: 31.445778 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.25
• LOG S: -1.98
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 2