1-{[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 854876
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2oc(cc2)OCC)CCC1)C(=O)O
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H20N4O5/c1-2-24-14-6-5-13(25-14)15(21)19-7-3-4-11(8-19)9-20-10-12(16(22)23)17-18-20/h5-6,10-11H,2-4,7-9H2,1H3,(H,22,23)
• InChIKey: AIRVRNPKCQTPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(5-ethoxy-2-furoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0243976
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4179704
• LogD (pH = 7.4): -2.4492602
• Log P: 1.02237
• Molar Refractivity: 98.1706 cm^3
• Polarizability: 32.772686 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.09
• LOG S: -2.67
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6