1-ethyl-4-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 550220
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCN(CC1)CC)CCc1ccccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-23-12-14-24(15-13-23)17-20-16-22-21(28(26,27)18(2)3)25(20)11-10-19-8-6-5-7-9-19/h5-9,16,18H,4,10-15,17H2,1-3H3
• InChIKey: ZYPFJYRKSLBCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-ethyl-4-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperazine
• 别名: 1-ethyl-4-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4924028
• LogD (pH = 7.4): 2.6723976
• Log P: 2.7592316
• 摩尔折射率: 114.9743 cm^3
• 极化性: 45.15367 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: 3.51
• LOG S: -1.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6