2,5-dioxo-6-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 452647
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCN1CC(c2ccccc2)CCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c23-14-18-13-19-20(24-21(18)27)8-10-26(22(19)28)12-11-25-9-4-7-17(15-25)16-5-2-1-3-6-16/h1-3,5-6,8,10,13,17H,4,7,9,11-12,15H2,(H,24,27)
• InChIKey: FXWXQCPMWIWVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.085506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6388365
• LogD (pH = 7.4): 0.05283341
• Log P: 0.89619786
• Molar Refractivity: 109.391 cm^3
• Polarizability: 40.59123 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -3.26
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4