2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 597582
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1c([nH]c2c1cccc2)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: c1nnc([nH]1)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N6/c1-2-6-13-12(5-1)18-14(19-13)9-21-7-3-4-11(8-21)15-16-10-17-20-15/h1-2,5-6,10-11H,3-4,7-9H2,(H,18,19)(H,16,17,20)
• InChIKey: BADNEVUCNRXSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.620014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2015547
• LogD (pH = 7.4): 0.40137672
• Log P: 0.7438199
• Molar Refractivity: 82.0921 cm^3
• Polarizability: 31.944727 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -1.49
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 3