2-[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 374726
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N6O/c28-21(19-14-27(25-24-19)16-8-2-1-3-9-16)26-12-6-7-15(13-26)20-22-17-10-4-5-11-18(17)23-20/h1-5,8-11,14-15H,6-7,12-13H2,(H,22,23)
• InChIKey: NJDIPQODLSAZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9983857
• LogD (pH = 7.4): 3.1937168
• Log P: 3.1969638
• Molar Refractivity: 106.2699 cm^3
• Polarizability: 41.764893 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.5
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3