prop-2-en-1-yl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate

• ChemBase编号: 811109
• 分子式: C11H21N3O2
• 平均质量: 227.30334
• 单一同位素质量: 227.16337693
• SMILES: C1CN(CCN1C(=O)OCC=C)CCNC
• Canonical SMILES: CNCCN1CCN(CC1)C(=O)OCC=C
• InChI: InChI=1S/C11H21N3O2/c1-3-10-16-11(15)14-8-6-13(7-9-14)5-4-12-2/h3,12H,1,4-10H2,2H3
• InChIKey: JAHRGLJXOVWCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate
• IUPAC传统名: prop-2-en-1-yl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate
• 别名: 4-(2-METHYLAMINO-ETHYL)-PIPERAZINE-1-CARBOXYLIC ACID ALLYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9973643
• LogD (pH = 7.4): -2.208499
• Log P: 0.25032094
• 摩尔折射率: 63.8201 cm^3
• 极化性: 24.976976 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%