2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 395008
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c1(c2nc3c([nH]2)ccc(C(=O)O)c3)nnn(c1)C1CCNCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C15H16N6O2/c22-15(23)9-1-2-11-12(7-9)18-14(17-11)13-8-21(20-19-13)10-3-5-16-6-4-10/h1-2,7-8,10,16H,3-6H2,(H,17,18)(H,22,23)
• InChIKey: OUBWAPXZKYJATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.653313
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4581977
• LogD (pH = 7.4): -1.454586
• Log P: -1.453771
• Molar Refractivity: 104.3711 cm^3
• Polarizability: 33.118004 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.52
• LOG S: -1.92
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 3