2-(2-{4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazin-1-yl}ethoxy)ethan-1-ol

• ChemBase编号: 637649
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c2c(C(=O)N3CCN(CC3)CCOCCO)cccc2)n(ccn1)C
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C19H26N4O3/c1-21-7-6-20-18(21)16-4-2-3-5-17(16)19(25)23-10-8-22(9-11-23)12-14-26-15-13-24/h2-7,24H,8-15H2,1H3
• InChIKey: AXQSUAISVLWLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazin-1-yl}ethoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{4-[2-(1-methylimidazol-2-yl)benzoyl]piperazin-1-yl}ethoxy)ethanol
• 别名: 2-(2-{4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-1-piperazinyl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1778982
• LogD (pH = 7.4): 0.4198478
• Log P: 0.5112566
• 摩尔折射率: 111.2688 cm^3
• 极化性: 38.849674 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7