1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine

• ChemBase编号: 845819
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CCN(CC1)CC)CCOC
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(n1CCOC)S(=O)(=O)C1CCCCCC1
• InChI: InChI=1S/C20H36N4O3S/c1-3-22-10-12-23(13-11-22)17-18-16-21-20(24(18)14-15-27-2)28(25,26)19-8-6-4-5-7-9-19/h16,19H,3-15,17H2,1-2H3
• InChIKey: JMJAHDVNLZHLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine
• IUPAC传统名: 1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-ethylpiperazine
• 别名: 1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9045131
• LogD (pH = 7.4): 2.0830832
• Log P: 2.1695778
• 摩尔折射率: 113.098 cm^3
• 极化性: 44.819656 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: 2.96
• LOG S: 0.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6