1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 404859
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-29-19-6-4-17(5-7-19)15-27-16-20(23-24-27)21(28)26-11-9-25(10-12-26)14-18-3-2-8-22-13-18/h2-8,13,16H,9-12,14-15H2,1H3
• InChIKey: JHENMONDRKBIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9500262
• LogD (pH = 7.4): 1.6048555
• Log P: 1.624795
• 摩尔折射率: 121.3998 cm^3
• 极化性: 41.680397 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.82
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5