1-ethyl-3-methyl-4-[2-(pyridin-3-yloxy)acetyl]piperazin-2-one

• ChemBase编号: 716112
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(C(=O)N(CC1)CC)C)C(=O)COc1cnccc1
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)COc1cccnc1
• InChI: InChI=1S/C14H19N3O3/c1-3-16-7-8-17(11(2)14(16)19)13(18)10-20-12-5-4-6-15-9-12/h4-6,9,11H,3,7-8,10H2,1-2H3
• InChIKey: MDQAQXIAFIWEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-[2-(pyridin-3-yloxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-ethyl-3-methyl-4-[2-(pyridin-3-yloxy)acetyl]piperazin-2-one
• 别名: 1-ethyl-3-methyl-4-[(pyridin-3-yloxy)acetyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.458893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47692466
• LogD (pH = 7.4): -0.4121733
• Log P: -0.411265
• 摩尔折射率: 73.0382 cm^3
• 极化性: 28.407885 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.6
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4