4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 587173
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)[C@H](Cc2ccc(cc2)O)N)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C21H25N3O3/c1-15-2-4-17(5-3-15)13-23-10-11-24(14-20(23)26)21(27)19(22)12-16-6-8-18(25)9-7-16/h2-9,19,25H,10-14,22H2,1H3/t19-/m0/s1
• InChIKey: PBSGXDBKCFFGAL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-L-tyrosyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.511252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56709933
• LogD (pH = 7.4): 1.1024894
• Log P: 1.4597892
• 摩尔折射率: 104.0978 cm^3
• 极化性: 40.23385 Å^3
• 极化表面积: 86.87 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: 2
• Log P: 1.81
• LOG S: -2.85
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5