ethyl 2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate

• ChemBase编号: 762820
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C1(=O)N(CCN(C1C)CC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H22N2O4/c1-4-22-15(19)11-17-9-10-18(16(20)12(17)2)13-5-7-14(21-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: IOHDGSQRSQICMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
• 别名: ethyl [4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 18.561083
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1742324
• LogD (pH = 7.4): 1.1866139
• Log P: 1.1867741
• 摩尔折射率: 82.0563 cm^3
• 极化性: 32.19763 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.45
• LOG S: -3.53
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6