N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]quinoxalin-2-amine

• ChemBase ID: 708437
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: n1c(NC2CN(Cc3ncccc3)CCC2)cnc2c1cccc2
• Canonical SMILES: c1ccc(nc1)CN1CCCC(C1)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5/c1-2-9-18-17(8-1)21-12-19(23-18)22-16-7-5-11-24(14-16)13-15-6-3-4-10-20-15/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,22,23)
• InChIKey: YKTRKBSMCUJOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]quinoxalin-2-amine
• IUPAC Traditional name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]quinoxalin-2-amine
• Synonyms: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2-quinoxalinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.190477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65494055
• LogD (pH = 7.4): 2.1913598
• Log P: 2.4387956
• Molar Refractivity: 95.1215 cm^3
• Polarizability: 37.775192 Å^3
• Polar Surface Area: 53.94 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: 1.73
• LOG S: -0.7
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4