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

• ChemBase ID: 561490
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nnn(c2)c2ccccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6/c1-2-8-17(9-3-1)27-15-16(24-25-27)14-26-13-7-6-12-20(26)21-22-18-10-4-5-11-19(18)23-21/h1-5,8-11,15,20H,6-7,12-14H2,(H,22,23)
• InChIKey: XJGRRVJTOFOAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3583448
• LogD (pH = 7.4): 3.8359027
• Log P: 3.8472774
• Molar Refractivity: 105.5346 cm^3
• Polarizability: 42.33446 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -3.62
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4