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

• ChemBase编号: 743836
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)[C@H](Cc2ccccc2)O)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C22H26N2O3/c1-16-10-17(2)12-19(11-16)14-23-8-9-24(15-21(23)26)22(27)20(25)13-18-6-4-3-5-7-18/h3-7,10-12,20,25H,8-9,13-15H2,1-2H3/t20-/m0/s1
• InChIKey: NFKDASWHVGBPBP-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5230901
• LogD (pH = 7.4): 2.5230892
• Log P: 2.5230901
• 摩尔折射率: 105.5006 cm^3
• 极化性: 40.48664 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5