4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-N,N-dimethylaniline

• ChemBase编号: 118316
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: N1(C(c2ccc(N(C)C)cc2)CN)CCN(CC1)C
• Canonical SMILES: NCC(c1ccc(cc1)N(C)C)N1CCN(CC1)C
• InChI: InChI=1S/C15H26N4/c1-17(2)14-6-4-13(5-7-14)15(12-16)19-10-8-18(3)9-11-19/h4-7,15H,8-12,16H2,1-3H3
• InChIKey: QVQJYPNCDDBHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-N,N-dimethylaniline
• 别名: {4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]phenyl}dimethylamine

登记号

• MDL号: MFCD09734388
• PubChem SID: 162090056
• PubChem CID: 16787629

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2795234
• LogD (pH = 7.4): -1.1951859
• Log P: 1.1325893
• 摩尔折射率: 82.6994 cm^3
• 极化性: 31.925392 Å^3
• 极化表面积: 35.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.6

产品相关信息

• 纯度: 95+%