2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 342763
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1ncccc1C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1ncccc1C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)7-11-23-12-10-22-19(25)17(23)13-18(24)21-9-6-16-15(3)5-4-8-20-16/h4-5,8,14,17H,6-7,9-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: NFUPUHUPLFPRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.019924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8762443
• LogD (pH = 7.4): 0.87314814
• Log P: 1.2066718
• 摩尔折射率: 98.1671 cm^3
• 极化性: 38.349125 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.1
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7