6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 862140
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC1CCN(CC1)C1CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H26N4O2/c22-14-16-13-18-19(23-20(16)26)8-12-25(21(18)27)11-7-15-5-9-24(10-6-15)17-3-1-2-4-17/h8,12-13,15,17H,1-7,9-11H2,(H,23,26)
• InChIKey: GKTBHZXOIIBLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.226675
• LogD (pH = 7.4): -1.2969459
• Log P: 0.14489834
• Molar Refractivity: 106.0236 cm^3
• Polarizability: 39.55871 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: 0.91
• LOG S: -2.91
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4