4-[3-(4-hydroxyphenyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 511924
• 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)CCc2ccc(cc2)O)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H22N2O3/c1-15-2-7-17(8-3-15)22-13-12-21(14-20(22)25)19(24)11-6-16-4-9-18(23)10-5-16/h2-5,7-10,23H,6,11-14H2,1H3
• InChIKey: LIALRTWQLXTRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-hydroxyphenyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(4-hydroxyphenyl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(4-hydroxyphenyl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.505263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.510612
• LogD (pH = 7.4): 2.5072796
• Log P: 2.5106547
• 摩尔折射率: 96.1131 cm^3
• 极化性: 36.855522 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.4
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4