4-[(5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine

• ChemBase编号: 550662
• 分子式: C18H20F2N6O
• 平均质量: 374.3878064
• 单一同位素质量: 374.16666573
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H20F2N6O/c1-25-7-5-12(6-8-25)9-17-21-18(27-23-17)16-11-26(24-22-16)10-13-14(19)3-2-4-15(13)20/h2-4,11-12H,5-10H2,1H3
• InChIKey: KQJBKQPFBHQOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 4-[(5-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• 别名: 4-({5-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.051198795
• LogD (pH = 7.4): 1.7611469
• Log P: 3.2189364
• 摩尔折射率: 118.6353 cm^3
• 极化性: 36.065796 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.75
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5