2-(4-hydroxyphenyl)-2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 783150
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(CC(=O)N(Cc2ccc(cc2)C)CC1)C(C(=O)O)c1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-14-2-4-15(5-3-14)12-21-10-11-22(13-18(21)24)19(20(25)26)16-6-8-17(23)9-7-16/h2-9,19,23H,10-13H2,1H3,(H,25,26)
• InChIKey: GOQJMLWSUDGHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: (4-hydroxyphenyl)({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• 别名: (4-hydroxyphenyl)[4-(4-methylbenzyl)-3-oxopiperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8175142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7066934
• LogD (pH = 7.4): -0.7619937
• Log P: 1.2341205
• 摩尔折射率: 97.7965 cm^3
• 极化性: 37.698338 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.52
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5