2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrazine

• ChemBase编号: 689141
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(CN(c2nccnc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1nccnc1
• InChI: InChI=1S/C17H22N4O/c1-17(2)13-20(16-12-18-8-9-19-16)10-11-21(17)14-6-4-5-7-15(14)22-3/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: KEDCOIRJROSEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrazine
• 别名: 2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5178802
• LogD (pH = 7.4): 2.5181196
• Log P: 2.5181227
• 摩尔折射率: 88.5551 cm^3
• 极化性: 33.247154 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.85
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3