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

• ChemBase编号: 469751
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(CN(C(=O)CC(n2cncc2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CC(n1cncc1)C
• InChI: InChI=1S/C20H28N4O2/c1-16(23-10-9-21-15-23)13-19(25)22-11-12-24(20(2,3)14-22)17-7-5-6-8-18(17)26-4/h5-10,15-16H,11-14H2,1-4H3
• InChIKey: QYWPYEBYTRTBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]butan-1-one
• IUPAC传统名: 3-(imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]butan-1-one
• 别名: 4-[3-(1H-imidazol-1-yl)butanoyl]-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): 1.598639
• LogD (pH = 7.4): 2.063433
• Log P: 2.1281526
• 摩尔折射率: 102.7967 cm^3
• 极化性: 39.289948 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5