2,2-dimethyl-1-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 771736
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CCN(Cc2c(OCC(=C)C)cccc2)CC1)C(C)(C)C
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-16(2)15-24-18-9-7-6-8-17(18)14-21-10-12-22(13-11-21)19(23)20(3,4)5/h6-9H,1,10-15H2,2-5H3
• InChIKey: XMDDFOVQORGKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]propan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-4-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6802928
• LogD (pH = 7.4): 3.566309
• Log P: 3.6051328
• 摩尔折射率: 98.5323 cm^3
• 极化性: 38.55834 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6