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

• ChemBase编号: 555088
• 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)COc2c(O)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)COc1ccccc1O
• InChI: InChI=1S/C19H20N2O4/c1-14-6-2-3-7-15(14)21-11-10-20(12-18(21)23)19(24)13-25-17-9-5-4-8-16(17)22/h2-9,22H,10-13H2,1H3
• InChIKey: PCNYQDUYDMTIKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7486336
• LogD (pH = 7.4): 1.7473658
• Log P: 1.7486497
• 摩尔折射率: 92.7523 cm^3
• 极化性: 35.708794 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: 1.42
• LOG S: -2.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4