4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride

• ChemBase编号: 272975
• 分子式: C14H23Cl2N3O
• 平均质量: 320.25792
• 单一同位素质量: 319.12181773
• SMILES: N1(C(=O)CCCN)CCN(CC1)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCCC(=O)N1CCN(CC1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c15-8-4-7-14(18)17-11-9-16(10-12-17)13-5-2-1-3-6-13;;/h1-3,5-6H,4,7-12,15H2;2*1H
• InChIKey: IEEPKDJEGQVJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride
• IUPAC传统名: 4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride
• 别名: 4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride

登记号

• MDL号: MFCD18483231
• PubChem SID: 164328885
• PubChem CID: 54592709

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2650557
• LogD (pH = 7.4): -1.7013416
• Log P: 0.7568477
• 摩尔折射率: 73.622 cm^3
• 极化性: 28.208078 Å^3
• 极化表面积: 49.57 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): 1.378

产品相关信息

• 纯度: 95%