4-({5-[(benzyloxy)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 478646
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1COCc1ccccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)COCc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-20-9-7-14(8-10-20)11-16-18-17(22-19-16)13-21-12-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: QYGANQPAFKMYRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5415661
• LogD (pH = 7.4): 1.1686337
• Log P: 2.6256046
• 摩尔折射率: 87.1066 cm^3
• 极化性: 33.00809 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.69
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6