4-[5-(1-benzylpiperidin-2-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase ID: 540824
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1CCCCN1Cc1ccccc1)C
• InChI: InChI=1S/C21H25N5/c1-16-14-19(11-12-22-16)26-21(23-17(2)24-26)20-10-6-7-13-25(20)15-18-8-4-3-5-9-18/h3-5,8-9,11-12,14,20H,6-7,10,13,15H2,1-2H3
• InChIKey: ZAFYEYIPVKNUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1-benzylpiperidin-2-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC Traditional name: 4-[5-(1-benzylpiperidin-2-yl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyridine
• Synonyms: 4-[5-(1-benzylpiperidin-2-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65419346
• LogD (pH = 7.4): 2.783132
• Log P: 3.597925
• Molar Refractivity: 105.0224 cm^3
• Polarizability: 40.614574 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.29
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4