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

• ChemBase ID: 588339
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(c2nc3c([nH]2)cccc3C)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C15H18N6/c1-10-3-2-4-12-14(10)18-15(17-12)13-9-21(20-19-13)11-5-7-16-8-6-11/h2-4,9,11,16H,5-8H2,1H3,(H,17,18)
• InChIKey: OYPZVKJZMTXAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.562946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3658258
• LogD (pH = 7.4): -0.7347322
• Log P: 1.3753666
• Molar Refractivity: 102.1561 cm^3
• Polarizability: 32.565815 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -1.36
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 2