N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 793530
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CC1N(CC(C)C)CCNC1=O
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CC1N(CCNC1=O)CC(C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-12(2)11-23-7-6-20-18(25)16(23)9-17(24)21-10-15-13(3)8-14(4)22-19(15)26-5/h8,12,16H,6-7,9-11H2,1-5H3,(H,20,25)(H,21,24)
• InChIKey: CUJCNNHEHSJEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.833254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82933736
• LogD (pH = 7.4): 0.7880031
• Log P: 1.0897287
• 摩尔折射率: 100.6801 cm^3
• 极化性: 38.96278 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.62
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7