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

• ChemBase编号: 423684
• 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)CCCn2cncc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCCn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-20(2)15-23(19(25)9-6-11-22-12-10-21-16-22)13-14-24(20)17-7-4-5-8-18(17)26-3/h4-5,7-8,10,12,16H,6,9,11,13-15H2,1-3H3
• InChIKey: KMXXVVLBRBRJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]butan-1-one
• 别名: 4-[4-(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): 1.4671358
• LogD (pH = 7.4): 1.9315375
• Log P: 2.000239
• 摩尔折射率: 103.1329 cm^3
• 极化性: 39.2902 Å^3
• 极化表面积: 50.6 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: 2.08
• LOG S: -3.58
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6