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

• ChemBase编号: 493840
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)14-24-8-7-21-20(27)18(24)13-19(26)23-11-9-22(10-12-23)16-3-5-17(25)6-4-16/h3-6,15,18,25H,7-14H2,1-2H3,(H,21,27)
• InChIKey: GNHXZTLLFCRAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.298774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6963678
• LogD (pH = 7.4): 0.8918217
• Log P: 1.1597008
• 摩尔折射率: 105.2412 cm^3
• 极化性: 40.350704 Å^3
• 极化表面积: 76.12 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.48
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4