N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

• ChemBase编号: 653280
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)CC)CN(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: CCn1ccnc1CN(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C18H26N4/c1-2-21-13-12-20-18(21)15-22(17-9-4-3-5-10-17)14-16-8-6-7-11-19-16/h6-8,11-13,17H,2-5,9-10,14-15H2,1H3
• InChIKey: RNMOITXQPMRKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7572887
• LogD (pH = 7.4): 2.7671869
• Log P: 2.837366
• 摩尔折射率: 89.4755 cm^3
• 极化性: 34.980873 Å^3
• 极化表面积: 33.95 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: 3.04
• LOG S: -1.67
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6