({4-[1-(dimethylamino)ethyl]phenyl}methyl)[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 461966
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: n1cn(cc1)CCN(Cc1ccc(C(N(C)C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(N(C)C)C)CCn1cncc1
• InChI: InChI=1S/C17H26N4/c1-15(19(2)3)17-7-5-16(6-8-17)13-20(4)11-12-21-10-9-18-14-21/h5-10,14-15H,11-13H2,1-4H3
• InChIKey: SUOHSGAPMQOQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(dimethylamino)ethyl]phenyl}methyl)[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: ({4-[1-(dimethylamino)ethyl]phenyl}methyl)[2-(imidazol-1-yl)ethyl]methylamine
• 别名: 1-(4-{[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]methyl}phenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.2499056
• LogD (pH = 7.4): -0.85990405
• Log P: 2.1795413
• 摩尔折射率: 89.5027 cm^3
• 极化性: 34.46982 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.05
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7