{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}dimethylamine

• ChemBase编号: 823545
• 分子式: C14H25N3O2S
• 平均质量: 299.4322
• 单一同位素质量: 299.16674806
• SMILES: c1(n(c(cn1)CN(C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H25N3O2S/c1-16(2)11-13-9-15-14(20(3,18)19)17(13)10-12-7-5-4-6-8-12/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: VCFAHGVJAWCZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}dimethylamine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}dimethylamine
• 别名: 1-[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9788735
• LogD (pH = 7.4): 1.5626854
• Log P: 1.5786916
• 摩尔折射率: 81.5516 cm^3
• 极化性: 32.27806 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -0.5
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3