1-(3,5-dimethylphenyl)-4-[(2S)-2-hydroxy-3-phenylpropanoyl]piperazin-2-one

• ChemBase编号: 770051
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN(C(=O)[C@H](Cc2ccccc2)O)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C21H24N2O3/c1-15-10-16(2)12-18(11-15)23-9-8-22(14-20(23)25)21(26)19(24)13-17-6-4-3-5-7-17/h3-7,10-12,19,24H,8-9,13-14H2,1-2H3/t19-/m0/s1
• InChIKey: NKMHRLYEIZGDHW-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[(2S)-2-hydroxy-3-phenylpropanoyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[(2S)-2-hydroxy-3-phenylpropanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(2S)-2-hydroxy-3-phenylpropanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.074929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4565754
• LogD (pH = 7.4): 2.4565747
• Log P: 2.4565754
• 摩尔折射率: 100.6656 cm^3
• 极化性: 38.635662 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: 2.94
• LOG S: -4.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4