2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 414266
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1ccccn1)C)CC(C)(C)C
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)14-23-12-10-21-18(25)16(23)13-17(24)22(4)11-8-15-7-5-6-9-20-15/h5-7,9,16H,8,10-14H2,1-4H3,(H,21,25)
• InChIKey: YOFJULZFKHTNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.1479225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8989876
• LogD (pH = 7.4): 0.68069106
• Log P: 0.9283125
• 摩尔折射率: 97.7427 cm^3
• 极化性: 38.425323 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -0.82
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7