1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 552853
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CCN(CC1)CCO)cc2)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H22N4O2/c1-12-17-14-3-2-13(10-15(14)18-12)11-16(22)20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18)
• InChIKey: MFSBUEFFKCEPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 2-{4-[(2-methyl-1H-benzimidazol-5-yl)acetyl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.676602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3244476
• LogD (pH = 7.4): -0.32775828
• Log P: -0.1822559
• 摩尔折射率: 84.6748 cm^3
• 极化性: 33.758682 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.76
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4