2,5-dimethyl-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 699932
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(N2CCN(Cc3c(c(c(cc3)OC)OC)OC)CC2)nc(cnc1C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H28N4O3/c1-14-12-21-15(2)20(22-14)24-10-8-23(9-11-24)13-16-6-7-17(25-3)19(27-5)18(16)26-4/h6-7,12H,8-11,13H2,1-5H3
• InChIKey: MHFZTZOIOIAVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5407059
• LogD (pH = 7.4): 1.5476058
• Log P: 1.6017216
• 摩尔折射率: 105.7216 cm^3
• 极化性: 40.362747 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.81
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 3