3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 431208
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccc(cc1C)C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)15-26-8-7-23-22(28)20(26)14-21(27)25-11-9-24(10-12-25)19-6-5-17(3)13-18(19)4/h5-6,13,16,20H,7-12,14-15H2,1-4H3,(H,23,28)
• InChIKey: UKGYVTDWTBJSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• 别名: 3-{2-[4-(2,4-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-4-isobutyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.31127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6486665
• LogD (pH = 7.4): 2.2229836
• Log P: 2.490109
• 摩尔折射率: 113.3427 cm^3
• 极化性: 43.264153 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 3.1
• LOG S: -2.69
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4