1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 656402
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(c2ncon2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)c1nocn1)F)F
• InChI: InChI=1S/C15H17F2N3O2/c1-21-13-3-2-12(16)14(17)11(13)8-20-6-4-10(5-7-20)15-18-9-22-19-15/h2-3,9-10H,4-8H2,1H3
• InChIKey: NUWJHGMWHRJGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.38711
• LogD (pH = 7.4): 2.4590967
• Log P: 2.5236568
• 摩尔折射率: 78.5334 cm^3
• 极化性: 28.78341 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.81
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4