({4-[1-(1H-imidazol-2-ylmethyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 446404
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1ncc[nH]1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H26N4/c1-21(2)13-15-6-8-16(9-7-15)17-5-3-4-12-22(17)14-18-19-10-11-20-18/h6-11,17H,3-5,12-14H2,1-2H3,(H,19,20)
• InChIKey: BAPSQPFFIJZIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(1H-imidazol-2-ylmethyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(1H-imidazol-2-ylmethyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: 1-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-2-yl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3202548
• LogD (pH = 7.4): 0.6849057
• Log P: 2.445342
• 摩尔折射率: 91.85 cm^3
• 极化性: 35.658752 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.59
• LOG S: -2.58
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5