3-[4-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 329185
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(N2CCN(Cc3cc(c(OCC(=C)C)cc3)OCC)CC2)c(C#N)nccn1
• Canonical SMILES: CCOc1cc(ccc1OCC(=C)C)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C22H27N5O2/c1-4-28-21-13-18(5-6-20(21)29-16-17(2)3)15-26-9-11-27(12-10-26)22-19(14-23)24-7-8-25-22/h5-8,13H,2,4,9-12,15-16H2,1,3H3
• InChIKey: GEIQWAKCECMVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-(4-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9709063
• LogD (pH = 7.4): 3.0107946
• Log P: 3.070018
• 摩尔折射率: 113.6183 cm^3
• 极化性: 43.272858 Å^3
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.61
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 8