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

• ChemBase ID: 780184
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN3O2/c1-13-16(11-22)19(25)23-12-17(13)20(26)24-8-6-14(7-9-24)10-15-4-2-3-5-18(15)21/h2-5,12,14H,6-10H2,1H3,(H,23,25)
• InChIKey: DNIFCXYHFLPEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0053906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9941888
• LogD (pH = 7.4): 1.5725114
• Log P: 2.006005
• Molar Refractivity: 96.5987 cm^3
• Polarizability: 36.04106 Å^3
• Polar Surface Area: 73.2 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: 1.85
• LOG S: -3.62
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 3