1-{4-[({[4-(2,2-dimethylpropanoyl)phenyl]methyl}(methyl)amino)methyl]phenyl}-2,2-dimethylpropan-1-one hydrochloride

• ChemBase编号: 137874
• 分子式: C25H34ClNO2
• 平均质量: 415.99596
• 单一同位素质量: 415.22780701
• SMILES: CC(C)(C)C(=O)c1ccc(cc1)CN(C)Cc1ccc(cc1)C(=O)C(C)(C)C.Cl
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)C(C)(C)C)Cc1ccc(cc1)C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C25H33NO2.ClH/c1-24(2,3)22(27)20-12-8-18(9-13-20)16-26(7)17-19-10-14-21(15-11-19)23(28)25(4,5)6;/h8-15H,16-17H2,1-7H3;1H
• InChIKey: BUZKGRRRNBXHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({[4-(2,2-dimethylpropanoyl)phenyl]methyl}(methyl)amino)methyl]phenyl}-2,2-dimethylpropan-1-one hydrochloride
• IUPAC传统名: 1-{4-[({[4-(2,2-dimethylpropanoyl)phenyl]methyl}(methyl)amino)methyl]phenyl}-2,2-dimethylpropan-1-one hydrochloride
• 别名: N,N-双(4-特戊酰苄基)甲胺 盐酸盐; N,N-Bis(4-pivaloylbenzyl)methylamine hydrochloride

登记号

• CAS号: 58101-75-0
• MDL号: MFCD00012493
• PubChem SID: 162232135
• PubChem CID: 24213489

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.112297
• LogD (pH = 7.4): 6.271471
• Log P: 6.3534837
• 摩尔折射率: 117.4237 cm^3
• 极化性: 45.532024 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C25H33NO2 · HCl