4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 395760
• 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)[C@H](Cc2ccccc2)O)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C20H22N2O3/c1-15-7-5-6-10-17(15)22-12-11-21(14-19(22)24)20(25)18(23)13-16-8-3-2-4-9-16/h2-10,18,23H,11-14H2,1H3/t18-/m0/s1
• InChIKey: MRCGAVWMYLREDN-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9431541
• LogD (pH = 7.4): 1.9431531
• Log P: 1.9431541
• 摩尔折射率: 95.6244 cm^3
• 极化性: 36.872246 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: 2.48
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4