3-(2-methoxyethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 831186
• Molecular Formular: C12H18N4O4
• Molecular Mass: 282.29572
• Monoisotopic Mass: 282.13280508
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)[nH]nnc1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1[nH]nnc1)C(=O)O
• InChI: InChI=1S/C12H18N4O4/c1-20-6-4-12(11(18)19)3-2-5-16(8-12)10(17)9-7-13-15-14-9/h7H,2-6,8H2,1H3,(H,18,19)(H,13,14,15)
• InChIKey: NPJKKAPRJDUFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.762489
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2746258
• LogD (pH = 7.4): -4.8559732
• Log P: -0.44940352
• Molar Refractivity: 70.8615 cm^3
• Polarizability: 26.337301 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.35
• LOG S: -1.42
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 5