4-[2-(methylamino)acetyl]piperazine-1-carbaldehyde

• ChemBase编号: 123848
• 分子式: C8H15N3O2
• 平均质量: 185.2236
• 单一同位素质量: 185.11642674
• SMILES: N1(C(=O)CNC)CCN(C=O)CC1
• Canonical SMILES: CNCC(=O)N1CCN(CC1)C=O
• InChI: InChI=1S/C8H15N3O2/c1-9-6-8(13)11-4-2-10(7-12)3-5-11/h7,9H,2-6H2,1H3
• InChIKey: NMXJXPZISXPVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylamino)acetyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[2-(methylamino)acetyl]piperazine-1-carbaldehyde
• 别名: 4-(2-(methylamino)acetyl)piperazine-1-carbaldehyde

登记号

• PubChem SID: 162218201
• PubChem CID: 49651902

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.025047
• LogD (pH = 7.4): -3.4735518
• Log P: -2.0491705
• 摩尔折射率: 48.2244 cm^3
• 极化性: 18.72639 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true