4-[2-(2-methoxyphenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 325992
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CN(C(=O)Cc2c(OC)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H22N2O3/c1-15-7-3-5-9-17(15)22-12-11-21(14-20(22)24)19(23)13-16-8-4-6-10-18(16)25-2/h3-10H,11-14H2,1-2H3
• InChIKey: ZQCYLOFOVVRVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-methoxyphenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2-methoxyphenyl)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.21198
• LogD (pH = 7.4): 2.21198
• Log P: 2.21198
• 摩尔折射率: 95.9944 cm^3
• 极化性: 36.927074 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4