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

• ChemBase编号: 782302
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O2/c1-23-10-8-16-7-2-3-9-22(16)13-18-20-17(21-24-18)12-14-5-4-6-15(19)11-14/h4-6,11,16H,2-3,7-10,12-13H2,1H3
• InChIKey: WVXKDDHBWSFTRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1423914
• LogD (pH = 7.4): 2.7956636
• Log P: 3.167104
• 摩尔折射率: 91.8276 cm^3
• 极化性: 34.535057 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6