1-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}-4-cyclopentylpiperazine

• ChemBase编号: 818763
• 分子式: C21H36N4O2S
• 平均质量: 408.60114
• 单一同位素质量: 408.25589741
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C1CCCC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCCC1)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H36N4O2S/c1-28(26,27)21-22-15-20(25(21)16-18-7-3-2-4-8-18)17-23-11-13-24(14-12-23)19-9-5-6-10-19/h15,18-19H,2-14,16-17H2,1H3
• InChIKey: RVNWCNRKDGBUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8251446
• LogD (pH = 7.4): 2.446968
• Log P: 2.780513
• 摩尔折射率: 114.0149 cm^3
• 极化性: 45.230946 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -1.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5