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

• ChemBase编号: 761368
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(noc1/C=C/c1ccccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-20-11-9-15(10-12-20)13-16-18-17(21-19-16)8-7-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3/b8-7+
• InChIKey: UNSOQSSIQBPULR-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5572926
• LogD (pH = 7.4): 2.2643185
• Log P: 3.7315116
• 摩尔折射率: 86.4568 cm^3
• 极化性: 32.232918 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: 3.37
• LOG S: -3.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4