6-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 776934
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C19H18N4O3/c24-17-18(25)22-15-11-12(7-8-13(15)21-17)19(26)23-10-4-2-6-16(23)14-5-1-3-9-20-14/h1,3,5,7-9,11,16H,2,4,6,10H2,(H,21,24)(H,22,25)
• InChIKey: XMOIQCHRKAQSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.029033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5659183
• LogD (pH = 7.4): 1.5790428
• Log P: 1.5801939
• Molar Refractivity: 97.6278 cm^3
• Polarizability: 35.71155 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -1.64
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 2