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

• ChemBase编号: 482724
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(n(c(cn1)CN1CCN(C(=O)C)CC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N4O3S/c1-3-29(27,28)21-22-16-20(17-23-12-14-24(15-13-23)18(2)26)25(21)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,16H,3,7,10-15,17H2,1-2H3
• InChIKey: YZMLNAOYHSKRNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4977995
• LogD (pH = 7.4): 1.5050294
• Log P: 1.5051224
• 摩尔折射率: 114.7621 cm^3
• 极化性: 44.848183 Å^3
• 极化表面积: 75.51 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: 2.08
• LOG S: -0.69
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7