2-(4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 864997
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(n(c(cn1)CN1CCN(CC1)CCO)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCN1CCN(CC1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C21H32N4O3S/c1-2-29(27,28)21-22-17-20(18-24-13-11-23(12-14-24)15-16-26)25(21)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,17,26H,2,6,9-16,18H2,1H3
• InChIKey: GLIAGJCDTAQTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.59307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72186124
• LogD (pH = 7.4): 1.554664
• Log P: 1.5881261
• 摩尔折射率: 116.7832 cm^3
• 极化性: 45.779133 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -1.17
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 9