4-[2-(2-hydroxyphenoxy)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 670219
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CN(C(=O)COc2c(O)cccc2)C(C1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)COc1ccccc1O
• InChI: InChI=1S/C20H22N2O4/c1-14-7-9-16(10-8-14)22-11-15(2)21(12-19(22)24)20(25)13-26-18-6-4-3-5-17(18)23/h3-10,15,23H,11-13H2,1-2H3
• InChIKey: YGPYXHVBTQPGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyphenoxy)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-hydroxyphenoxy)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-hydroxyphenoxy)acetyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1652086
• LogD (pH = 7.4): 2.163941
• Log P: 2.1652248
• 摩尔折射率: 97.1711 cm^3
• 极化性: 37.54541 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
• Acid pKa: 9.925735
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4