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

• ChemBase编号: 802567
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C1CCCCCC1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C1CCCCCC1
• InChI: InChI=1S/C13H22N2O3/c16-12-9-14(10-13(17)18)7-8-15(12)11-5-3-1-2-4-6-11/h11H,1-10H2,(H,17,18)
• InChIKey: XGGWQCZIAQBSDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.132192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6581495
• LogD (pH = 7.4): -2.1847427
• Log P: -0.31540906
• 摩尔折射率: 67.4191 cm^3
• 极化性: 26.497253 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%