2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-amine hydrochloride

• ChemBase编号: 246687
• 分子式: C16H28ClN3
• 平均质量: 297.86662
• 单一同位素质量: 297.19717559
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(N)(C)C)CC1.Cl
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(N)(C)C.Cl
• InChI: InChI=1S/C16H27N3.ClH/c1-14-5-4-6-15(13-14)19-11-9-18(10-12-19)8-7-16(2,3)17;/h4-6,13H,7-12,17H2,1-3H3;1H
• InChIKey: UYRHQBXHVYOHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-amine hydrochloride
• IUPAC传统名: 2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-amine hydrochloride
• 别名: 2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-amine hydrochloride

登记号

• PubChem SID: 164302597
• PubChem CID: 71758051

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8977282
• LogD (pH = 7.4): -0.96085393
• Log P: 2.4019582
• 摩尔折射率: 83.4501 cm^3
• 极化性: 32.176937 Å^3
• 极化表面积: 32.5 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

• 疏水性(logP): 3.004

产品相关信息

• 纯度: 95%