6-methyl-2-oxo-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 317400
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-19(13-18(14-22)20(25)23-15)21(26)24-11-9-17(10-12-24)8-7-16-5-3-2-4-6-16/h2-6,13,17H,7-12H2,1H3,(H,23,25)
• InChIKey: DBSMIIWUYTXJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.875221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2507317
• LogD (pH = 7.4): 1.7687411
• Log P: 2.2665832
• Molar Refractivity: 102.5204 cm^3
• Polarizability: 38.19397 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: 2.22
• LOG S: -3.91
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 4