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

• ChemBase编号: 601457
• 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)CN1CC(N(CC1)C)C)CCc1ccccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-17(2)28(26,27)21-22-14-20(16-24-13-12-23(4)18(3)15-24)25(21)11-10-19-8-6-5-7-9-19/h5-9,14,17-18H,10-13,15-16H2,1-4H3
• InChIKey: JZINXIFXLDUVLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5393958
• LogD (pH = 7.4): 2.729674
• Log P: 2.8189986
• 摩尔折射率: 114.6445 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -0.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6