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

• ChemBase编号: 610948
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C(COc2c(C)cccc2)O)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C21H24N2O4/c1-15-7-9-17(10-8-15)23-12-11-22(13-20(23)25)21(26)18(24)14-27-19-6-4-3-5-16(19)2/h3-10,18,24H,11-14H2,1-2H3
• InChIKey: KFRIWIFCFUOJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0874908
• LogD (pH = 7.4): 2.0874863
• Log P: 2.0874908
• 摩尔折射率: 101.8502 cm^3
• 极化性: 39.32288 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5