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

• ChemBase编号: 757712
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c(CC2N(C)CCCC2)onc1Cc1cc(F)ccc1
• Canonical SMILES: CN1CCCCC1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O/c1-20-8-3-2-7-14(20)11-16-18-15(19-21-16)10-12-5-4-6-13(17)9-12/h4-6,9,14H,2-3,7-8,10-11H2,1H3
• InChIKey: WGJSRTNYGDRREC-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}methyl)-1-methylpiperidine
• IUPAC传统名: 2-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-methylpiperidine
• 别名: 2-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4979835
• LogD (pH = 7.4): 2.277856
• Log P: 3.4038947
• 摩尔折射率: 80.6181 cm^3
• 极化性: 30.071249 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.57
• LOG S: -2.5
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4