2-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 358737
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c2c(c(OC)ccc2)OC)n(CC(=O)N2CCNCC2)ccn1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CC(=O)N1CCNCC1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-5-3-4-13(16(14)24-2)17-19-8-11-21(17)12-15(22)20-9-6-18-7-10-20/h3-5,8,11,18H,6-7,9-10,12H2,1-2H3
• InChIKey: GOVLXNGEJQNNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-(2,3-dimethoxyphenyl)imidazol-1-yl]-1-(piperazin-1-yl)ethanone
• 别名: 1-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2872553
• LogD (pH = 7.4): -0.19921994
• Log P: 0.37034404
• 摩尔折射率: 100.3931 cm^3
• 极化性: 35.507183 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.99
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5