1-({5-[2-(3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 697098
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: n1c(noc1CCc1cc(F)ccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCc1cccc(c1)F
• InChI: InChI=1S/C16H21FN4O/c1-20-7-9-21(10-8-20)12-15-18-16(22-19-15)6-5-13-3-2-4-14(17)11-13/h2-4,11H,5-10,12H2,1H3
• InChIKey: PONODBDYPBUWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[2-(3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[2-(3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[2-(3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46028876
• LogD (pH = 7.4): 2.1576712
• Log P: 2.6046722
• 摩尔折射率: 84.7576 cm^3
• 极化性: 31.604263 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5