1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-(propan-2-yl)piperazine

• ChemBase编号: 751072
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C(C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-28(26,27)21-22-16-20(17-23-12-14-24(15-13-23)18(2)3)25(21)11-10-19-8-6-5-7-9-19/h5-9,16,18H,4,10-15,17H2,1-3H3
• InChIKey: PFTKRLBPYUEAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-4-isopropylpiperazine
• 别名: 1-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0735656
• LogD (pH = 7.4): 2.4542124
• Log P: 2.6070423
• 摩尔折射率: 115.0573 cm^3
• 极化性: 45.15374 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -0.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6