4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

• ChemBase编号: 336602
• 分子式: C18H34N4O3S
• 平均质量: 386.55256
• 单一同位素质量: 386.23516197
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CC(N(CC1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C18H34N4O3S/c1-15-12-21(8-7-20(15)5)13-16-11-19-17(22(16)9-10-25-6)26(23,24)14-18(2,3)4/h11,15H,7-10,12-14H2,1-6H3
• InChIKey: DKWUMIRHPFKFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,2-dimethylpiperazine
• 别名: 4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17801745
• LogD (pH = 7.4): 1.36669
• Log P: 1.4556206
• 摩尔折射率: 105.3783 cm^3
• 极化性: 41.866867 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: 0.52
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7