1-{[1-(quinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 377595
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nnn(c1)CC1CN(c2nc3c(nc2)cccc3)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H18N6O2/c24-17(25)15-11-23(21-20-15)10-12-4-3-7-22(9-12)16-8-18-13-5-1-2-6-14(13)19-16/h1-2,5-6,8,11-12H,3-4,7,9-10H2,(H,24,25)
• InChIKey: IZTRWEMQJONILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(quinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(quinoxalin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[(1-quinoxalin-2-ylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2344177
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.034659028
• LogD (pH = 7.4): -1.0672598
• Log P: 1.903214
• Molar Refractivity: 102.5773 cm^3
• Polarizability: 35.305927 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.18
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4