4-(2-hydroxy-4-methylpentanoyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 566712
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CN(C(=O)C(CC(C)C)O)CC1)c1c(C)cccc1
• Canonical SMILES: CC(CC(C(=O)N1CCN(C(=O)C1)c1ccccc1C)O)C
• InChI: InChI=1S/C17H24N2O3/c1-12(2)10-15(20)17(22)18-8-9-19(16(21)11-18)14-7-5-4-6-13(14)3/h4-7,12,15,20H,8-11H2,1-3H3
• InChIKey: HPPHAUFUSSYSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-4-methylpentanoyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-hydroxy-4-methylpentanoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2-hydroxy-4-methylpentanoyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.157878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5409379
• LogD (pH = 7.4): 1.5409371
• Log P: 1.5409379
• 摩尔折射率: 84.679 cm^3
• 极化性: 32.81098 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.04
• LOG S: -3.16
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4