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

• ChemBase编号: 326524
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(=O)N(CCN(C1C)CC(=O)NCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)CC(=O)NCc1ccccn1)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)11-21-9-8-20(14(3)17(21)23)12-16(22)19-10-15-6-4-5-7-18-15/h4-7,13-14H,8-12H2,1-3H3,(H,19,22)
• InChIKey: GBEKJLUHRFDJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.865394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31298688
• LogD (pH = 7.4): 0.43141538
• Log P: 0.4330941
• 摩尔折射率: 88.6944 cm^3
• 极化性: 34.743816 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6