4-(4-methoxyphenyl)-2-methyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

• ChemBase编号: 469745
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)OC)CC1)C)c1c(n2ncnc2)cccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H23N5O2/c1-16-13-24(17-7-9-18(28-2)10-8-17)11-12-25(16)21(27)19-5-3-4-6-20(19)26-15-22-14-23-26/h3-10,14-16H,11-13H2,1-2H3
• InChIKey: IMGJONRWEPXGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-2-methyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 4-(4-methoxyphenyl)-2-methyl-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine
• 别名: 4-(4-methoxyphenyl)-2-methyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6481264
• LogD (pH = 7.4): 2.667429
• Log P: 2.6676807
• 摩尔折射率: 109.8962 cm^3
• 极化性: 41.088154 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.84
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4