1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine

• ChemBase编号: 728920
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c2c(OCCCN3CCN(CC3)C)cccc2)ncc[nH]1
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H24N4O/c1-20-10-12-21(13-11-20)9-4-14-22-16-6-3-2-5-15(16)17-18-7-8-19-17/h2-3,5-8H,4,9-14H2,1H3,(H,18,19)
• InChIKey: AEXKPWXEWFYJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine
• IUPAC传统名: 1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine
• 别名: 1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 12.319758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8008795
• LogD (pH = 7.4): 0.43557087
• Log P: 1.6475986
• 摩尔折射率: 99.5122 cm^3
• 极化性: 35.163155 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.34
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6