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

• ChemBase编号: 363666
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(nc(no1)Cc1cc(F)ccc1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1c1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O/c1-19-8-3-2-7-13(19)15-17-14(18-20-15)10-11-5-4-6-12(16)9-11/h4-6,9,13H,2-3,7-8,10H2,1H3
• InChIKey: CGITZJAXGZHNOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7745095
• LogD (pH = 7.4): 3.1686847
• Log P: 3.3271155
• 摩尔折射率: 75.9938 cm^3
• 极化性: 28.311478 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3