1-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 402934
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C16H25N3O3/c1-5-19-10-9-18(12-16(19,2)3)14(20)11-17-8-6-7-13(22-4)15(17)21/h6-8H,5,9-12H2,1-4H3
• InChIKey: DYDYQBYEPQGDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-methoxypyridin-2-one
• 别名: 1-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.260883
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.211383
• LogD (pH = 7.4): -0.4675072
• Log P: 0.12601306
• 摩尔折射率: 87.2165 cm^3
• 极化性: 32.90776 Å^3
• 极化表面积: 53.09 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: 1.09
• LOG S: -2.37
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4