4-{5-[2-(1H-imidazol-2-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase ID: 465343
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C18H22N6/c1-13-21-18(24(22-13)14-7-11-23(2)12-8-14)16-6-4-3-5-15(16)17-19-9-10-20-17/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: FMDQDMZHJNFFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(1H-imidazol-2-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{5-[2-(1H-imidazol-2-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl}-1-methylpiperidine
• Synonyms: 4-{5-[2-(1H-imidazol-2-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.423184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.678906
• LogD (pH = 7.4): 0.5898351
• Log P: 2.1660786
• Molar Refractivity: 127.369 cm^3
• Polarizability: 37.151222 Å^3
• Polar Surface Area: 62.63 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: 1.54
• LOG S: -1.86
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3