[(1-benzylpyrrolidin-3-yl)methyl](methyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 658224
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(cnc1)C)CN(CC1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1cncn1C)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H26N4/c1-20(14-18-10-19-15-21(18)2)11-17-8-9-22(13-17)12-16-6-4-3-5-7-16/h3-7,10,15,17H,8-9,11-14H2,1-2H3
• InChIKey: PGZRQRCTEDUEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpyrrolidin-3-yl)methyl](methyl)[(1-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [(1-benzylpyrrolidin-3-yl)methyl](methyl)[(3-methylimidazol-4-yl)methyl]amine
• 别名: 1-(1-benzylpyrrolidin-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.902821
• LogD (pH = 7.4): -0.7455151
• Log P: 1.7487178
• 摩尔折射率: 92.5116 cm^3
• 极化性: 35.57978 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.57
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6