5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 736928
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-14-19(11-17(12-23)20(26)24-14)21(27)25-10-2-3-16(13-25)5-4-15-6-8-18(22)9-7-15/h6-9,11,16H,2-5,10,13H2,1H3,(H,24,26)
• InChIKey: BRPVVJHQHZABAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Log P: 2.487239
• Molar Refractivity: 102.6598 cm^3
• Polarizability: 37.874096 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.8752193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4713857
• LogD (pH = 7.4): 1.9893951

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -4.13
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1