1-[(6-methoxypyridin-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 341728
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(C(=O)N2CCN(Cc3cnc(cc3)OC)CC2)nc[nH]n1
• Canonical SMILES: COc1ccc(cn1)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C14H18N6O2/c1-22-12-3-2-11(8-15-12)9-19-4-6-20(7-5-19)14(21)13-16-10-17-18-13/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,18)
• InChIKey: KYDUUPGJUNOMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.22765
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13451436
• LogD (pH = 7.4): 0.23601894
• Log P: 0.30464438
• Molar Refractivity: 82.7347 cm^3
• Polarizability: 30.376621 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.03
• LOG S: -1.83
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4