2-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 480733
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(CN(C(=O)Cn2cncc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H24N4O2/c1-18(2)13-21(17(23)12-20-9-8-19-14-20)10-11-22(18)15-6-4-5-7-16(15)24-3/h4-9,14H,10-13H2,1-3H3
• InChIKey: BOONXRZVMGJIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• 别名: 4-(1H-imidazol-1-ylacetyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9505162
• LogD (pH = 7.4): 1.4151851
• Log P: 1.4745649
• 摩尔折射率: 93.6785 cm^3
• 极化性: 35.609295 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4