2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 802565
• 分子式: C11H18N2O3
• 平均质量: 226.27222
• 单一同位素质量: 226.13174245
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C11H18N2O3/c14-10-7-12(8-11(15)16)5-6-13(10)9-3-1-2-4-9/h9H,1-8H2,(H,15,16)
• InChIKey: FKPOSWHTDHMHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• 别名: (4-CYCLOPENTYL-3-OXO-PIPERAZIN-1-YL)-ACETIC ACID

理论计算性质

• Acid pKa: 3.224165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4266063
• LogD (pH = 7.4): -2.9732115
• Log P: -1.1240066
• 摩尔折射率: 58.2171 cm^3
• 极化性: 22.83557 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%