2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(2,4-dimethylphenyl)acetic acid

• ChemBase编号: 363485
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1C)C)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-14-8-9-17(15(2)12-14)19(20(24)25)21-10-11-22(18(23)13-21)16-6-4-3-5-7-16/h8-9,12,16,19H,3-7,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: PUJDOPJITDQTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(2,4-dimethylphenyl)acetic acid
• IUPAC传统名: (4-cyclohexyl-3-oxopiperazin-1-yl)(2,4-dimethylphenyl)acetic acid
• 别名: (4-cyclohexyl-3-oxopiperazin-1-yl)(2,4-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.286147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8362051
• LogD (pH = 7.4): 0.41147116
• Log P: 2.01019
• 摩尔折射率: 97.2584 cm^3
• 极化性: 37.74111 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: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4