N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 376810
• 分子式: C12H23N3O2
• 平均质量: 241.32992
• 单一同位素质量: 241.17902699
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)CC1N(C)CCNC1=O)C)C
• InChI: InChI=1S/C12H23N3O2/c1-9(2)8-15(4)11(16)7-10-12(17)13-5-6-14(10)3/h9-10H,5-8H2,1-4H3,(H,13,17)
• InChIKey: BNYPMODZPWQNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.511318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3573672
• LogD (pH = 7.4): -0.33191645
• Log P: -0.2749737
• 摩尔折射率: 66.7117 cm^3
• 极化性: 26.059261 Å^3
• 极化表面积: 52.65 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: 1.01
• LOG S: 0.4
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3