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

• ChemBase编号: 487639
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)CN(C(=O)Cc2c(O)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C19H20N2O4/c1-25-17-9-5-3-7-15(17)21-11-10-20(13-19(21)24)18(23)12-14-6-2-4-8-16(14)22/h2-9,22H,10-13H2,1H3
• InChIKey: OOPWMTOOFOAJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3949227
• LogD (pH = 7.4): 1.3894184
• Log P: 1.3949934
• 摩尔折射率: 92.9341 cm^3
• 极化性: 35.78072 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.72
• LOG S: -2.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4