N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(oxan-4-yl)acetamide

• ChemBase编号: 509329
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(CC(C)C)CCNC1=O
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C)C
• InChI: InChI=1S/C16H29N3O3/c1-12(2)11-19-7-6-17-16(21)14(19)10-15(20)18(3)13-4-8-22-9-5-13/h12-14H,4-11H2,1-3H3,(H,17,21)
• InChIKey: PMYUZKIWEBQUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(oxan-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(oxan-4-yl)acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.411164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1401393
• LogD (pH = 7.4): -0.58071566
• Log P: -0.3137876
• 摩尔折射率: 85.1872 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.71
• LOG S: 0.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4