1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 503407
• Molecular Formular: C14H24N4O3
• Molecular Mass: 296.36536
• Monoisotopic Mass: 296.18484065
• SMILES: c1(ncnn1CC)CN1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ncnn1CC)C(=O)O
• InChI: InChI=1S/C14H24N4O3/c1-3-18-12(15-11-16-18)9-17-7-4-5-14(10-17,13(19)20)6-8-21-2/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: ITAXAQCGTQFFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.24323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1733541
• LogD (pH = 7.4): -2.3505685
• Log P: -2.1755667
• Molar Refractivity: 90.7636 cm^3
• Polarizability: 30.328382 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -3.89
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7