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

• ChemBase编号: 341728
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.22765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13451436
• LogD (pH = 7.4): 0.23601894
• Log P: 0.30464438
• 摩尔折射率: 82.7347 cm^3
• 极化性: 30.376621 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.83
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4