2-[5-oxo-3-(piperidin-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase ID: 487646
• Molecular Formular: C11H18N4O3
• Molecular Mass: 254.28562
• Monoisotopic Mass: 254.13789046
• SMILES: n1(c(n[nH]c1=O)CN1CCCCC1)C(C(=O)O)C
• Canonical SMILES: CC(n1c(CN2CCCCC2)n[nH]c1=O)C(=O)O
• InChI: InChI=1S/C11H18N4O3/c1-8(10(16)17)15-9(12-13-11(15)18)7-14-5-3-2-4-6-14/h8H,2-7H2,1H3,(H,13,18)(H,16,17)
• InChIKey: DSRZQTMYLVWBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-3-(piperidin-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-5-(piperidin-1-ylmethyl)-2H-1,2,4-triazol-4-yl]propanoic acid
• Synonyms: 2-[5-oxo-3-(piperidin-1-ylmethyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5131795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1442316
• LogD (pH = 7.4): -2.7043123
• Log P: -2.1368146
• Molar Refractivity: 64.2118 cm^3
• Polarizability: 24.747236 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.42
• LOG S: -1.16
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4