3-(3-methoxypropyl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 703871
• Molecular Formular: C13H20N4O4
• Molecular Mass: 296.3223
• Monoisotopic Mass: 296.14845514
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)ncn[nH]1
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ncn[nH]1)C(=O)O
• InChI: InChI=1S/C13H20N4O4/c1-21-7-3-5-13(12(19)20)4-2-6-17(8-13)11(18)10-14-9-15-16-10/h9H,2-8H2,1H3,(H,19,20)(H,14,15,16)
• InChIKey: APDRXTAHDVGXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8333912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6035943
• LogD (pH = 7.4): -4.205553
• Log P: 0.1470651
• Molar Refractivity: 75.8793 cm^3
• Polarizability: 28.15462 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.13
• LOG S: -1.71
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6