4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)aniline

• ChemBase编号: 44831
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(cc(N2CCN(CC2)C)ccc1N)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1cc(ccc1N)N1CCN(CC1)C
• InChI: InChI=1S/C17H28N4/c1-14-5-7-21(8-6-14)17-13-15(3-4-16(17)18)20-11-9-19(2)10-12-20/h3-4,13-14H,5-12,18H2,1-2H3
• InChIKey: NSRZBHINVOJEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)aniline
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)aniline
• 别名: 4-(4-Methylpiperazino)-2-(4-methylpiperidino)-aniline; 4-(4-methylpiperazino)-2-(4-methylpiperidino)aniline; 4-(4-Methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)aniline

登记号

• CAS号: 1160474-88-3
• MDL号: MFCD12025950
• PubChem SID: 162049594
• PubChem CID: 45588459

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4431198
• LogD (pH = 7.4): 1.5904827
• Log P: 2.3449123
• 摩尔折射率: 92.3563 cm^3
• 极化性: 34.086933 Å^3
• 极化表面积: 35.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%