2-(methylamino)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one dihydrochloride

• ChemBase编号: 277478
• 分子式: C15H25Cl2N3O
• 平均质量: 334.2845
• 单一同位素质量: 333.1374678
• SMILES: N1(C(=O)CNC)CCN(Cc2cc(ccc2)C)CC1.Cl.Cl
• Canonical SMILES: CNCC(=O)N1CCN(CC1)Cc1cccc(c1)C.Cl.Cl
• InChI: InChI=1S/C15H23N3O.2ClH/c1-13-4-3-5-14(10-13)12-17-6-8-18(9-7-17)15(19)11-16-2;;/h3-5,10,16H,6-9,11-12H2,1-2H3;2*1H
• InChIKey: GZRCCLJMAAYNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one dihydrochloride
• IUPAC传统名: 2-(methylamino)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone dihydrochloride
• 别名: 2-(methylamino)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one dihydrochloride

登记号

• MDL号: MFCD07290463
• PubChem SID: 164333388
• PubChem CID: 16246636

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3283527
• LogD (pH = 7.4): -0.52446306
• Log P: 1.0105284
• 摩尔折射率: 78.0975 cm^3
• 极化性: 30.36216 Å^3
• 极化表面积: 35.58 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): 2.068

产品相关信息

• 纯度: 95%