1-[4-(2-ethylphenyl)piperazin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one

• ChemBase编号: 478046
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N1CCN(c2c(CC)cccc2)CC1)C(COC)(C)C
• Canonical SMILES: COCC(C(=O)N1CCN(CC1)c1ccccc1CC)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-5-15-8-6-7-9-16(15)19-10-12-20(13-11-19)17(21)18(2,3)14-22-4/h6-9H,5,10-14H2,1-4H3
• InChIKey: GYZZPCBKNCBLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-ethylphenyl)piperazin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[4-(2-ethylphenyl)piperazin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• 别名: 1-(2-ethylphenyl)-4-(3-methoxy-2,2-dimethylpropanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2704227
• LogD (pH = 7.4): 3.275125
• Log P: 3.2751853
• 摩尔折射率: 90.6784 cm^3
• 极化性: 34.66058 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5