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

• ChemBase ID: 859665
• Molecular Formular: C11H18N4O3
• Molecular Mass: 254.28562
• Monoisotopic Mass: 254.13789046
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)CCC(=O)O
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C11H18N4O3/c1-14-5-2-8(3-6-14)10-12-13-11(18)15(10)7-4-9(16)17/h8H,2-7H2,1H3,(H,13,18)(H,16,17)
• InChIKey: LWOWLHFCKNBFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.897463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.871448
• LogD (pH = 7.4): -2.8788285
• Log P: -2.8658533
• Molar Refractivity: 64.5726 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: -2.38
• LOG S: -0.33
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4