2-(3-hydroxyphenyl)-2-(3-oxo-4-phenylpiperazin-1-yl)acetic acid

• ChemBase编号: 495245
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(N1CCN(C(=O)C1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H18N2O4/c21-15-8-4-5-13(11-15)17(18(23)24)19-9-10-20(16(22)12-19)14-6-2-1-3-7-14/h1-8,11,17,21H,9-10,12H2,(H,23,24)
• InChIKey: QQPXJNQDXDBEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-(3-oxo-4-phenylpiperazin-1-yl)acetic acid
• IUPAC传统名: (3-hydroxyphenyl)(3-oxo-4-phenylpiperazin-1-yl)acetic acid
• 别名: (3-hydroxyphenyl)(3-oxo-4-phenylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7123618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12480939
• LogD (pH = 7.4): -1.375965
• Log P: 0.93173575
• 摩尔折射率: 87.9203 cm^3
• 极化性: 34.08917 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.96
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4