[(1,3-dimethylpyrrolidin-3-yl)methyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 562694
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(cncc1)c1ccc(CN(CC2(CN(CC2)C)C)C)cc1
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H26N4/c1-18(8-10-20(2)13-18)14-21(3)12-16-4-6-17(7-5-16)22-11-9-19-15-22/h4-7,9,11,15H,8,10,12-14H2,1-3H3
• InChIKey: WHGZWFLMPBAVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl]({[4-(imidazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(1,3-dimethylpyrrolidin-3-yl)-N-[4-(1H-imidazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6532233
• LogD (pH = 7.4): -0.6063366
• Log P: 2.2545536
• 摩尔折射率: 102.4613 cm^3
• 极化性: 36.36589 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.55
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5