4-(2-methoxyphenyl)-2-methyl-1-(pyridin-4-yl)piperazine

• ChemBase编号: 457532
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(CC(N(CC1)c1ccncc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1ccncc1
• InChI: InChI=1S/C17H21N3O/c1-14-13-19(16-5-3-4-6-17(16)21-2)11-12-20(14)15-7-9-18-10-8-15/h3-10,14H,11-13H2,1-2H3
• InChIKey: CNLLBCRPGKMKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-(pyridin-4-yl)piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-(pyridin-4-yl)piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8777263
• LogD (pH = 7.4): 2.033068
• Log P: 2.8607607
• 摩尔折射率: 85.7603 cm^3
• 极化性: 32.301346 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.71
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3