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

• ChemBase编号: 818779
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCN(C=O)CC1)CCc1ccccc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H28N4O3S/c1-17(2)28(26,27)20-21-14-19(15-22-10-12-23(16-25)13-11-22)24(20)9-8-18-6-4-3-5-7-18/h3-7,14,16-17H,8-13,15H2,1-2H3
• InChIKey: QMHGGGKHQQGIEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5744643
• LogD (pH = 7.4): 1.5805413
• Log P: 1.5806192
• 摩尔折射率: 110.0064 cm^3
• 极化性: 43.009056 Å^3
• 极化表面积: 75.51 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: 1.78
• LOG S: 0.03
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6