1-(2,3-dimethylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine

• ChemBase编号: 324609
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N(Cc2ncc[nH]2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C18H26N4/c1-14-5-4-6-17(15(14)2)22-11-7-16(8-12-22)21(3)13-18-19-9-10-20-18/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,19,20)
• InChIKey: ULVSEIJNWVBBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.618504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8223036
• LogD (pH = 7.4): 2.3891392
• Log P: 2.8141081
• 摩尔折射率: 92.9145 cm^3
• 极化性: 35.11105 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.87
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4