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

• ChemBase编号: 858697
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N(CCN(C1C)CC(=O)NCc1ncccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-15-20(26)24(17-6-8-18(27-2)9-7-17)12-11-23(15)14-19(25)22-13-16-5-3-4-10-21-16/h3-10,15H,11-14H2,1-2H3,(H,22,25)
• InChIKey: YFMQQALIEVLRPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62533605
• LogD (pH = 7.4): 0.6882392
• Log P: 0.6890781
• 摩尔折射率: 101.191 cm^3
• 极化性: 39.478443 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.65
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6