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

• ChemBase编号: 339245
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O3/c1-23-10-11-24-15-6-8-22(9-7-15)13-18-20-17(21-25-18)12-14-4-2-3-5-16(14)19/h2-5,15H,6-13H2,1H3
• InChIKey: KLMDNIXIXMRDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85187256
• LogD (pH = 7.4): 2.0588872
• Log P: 2.152255
• 摩尔折射率: 93.6255 cm^3
• 极化性: 35.26198 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.02
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7