5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 854246
• Molecular Formular: C21H21F2N3O2
• Molecular Mass: 385.4071464
• Monoisotopic Mass: 385.16018337
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H21F2N3O2/c1-13-17(10-15(11-24)20(27)25-13)21(28)26-9-3-4-14(12-26)7-8-16-18(22)5-2-6-19(16)23/h2,5-6,10,14H,3-4,7-9,12H2,1H3,(H,25,27)
• InChIKey: OYHQMADIJDHFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8752193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6140876
• LogD (pH = 7.4): 2.132097
• Log P: 2.6299407
• Molar Refractivity: 102.8762 cm^3
• Polarizability: 37.602993 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -4.34
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 4