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

• ChemBase ID: 469433
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC1N(Cc2ccccc2)CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCC1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c24-15-18-14-20-21(25-22(18)28)10-13-26(23(20)29)12-9-19-8-4-5-11-27(19)16-17-6-2-1-3-7-17/h1-3,6-7,10,13-14,19H,4-5,8-9,11-12,16H2,(H,25,28)
• InChIKey: JWIKYADCDSGMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.707122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5673615
• LogD (pH = 7.4): -0.10961996
• Log P: 0.9905213
• Molar Refractivity: 113.9726 cm^3
• Polarizability: 42.50765 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -3.27
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 5