1-[(5-ethylfuran-2-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 490328
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(onc1C)CC1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C16H23N3O2/c1-3-14-4-5-15(20-14)11-19-8-6-13(7-9-19)10-16-17-12(2)18-21-16/h4-5,13H,3,6-11H2,1-2H3
• InChIKey: HIUPXQIAJCMGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 1-[(5-ethyl-2-furyl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11227789
• LogD (pH = 7.4): 1.6788751
• Log P: 2.5605044
• 摩尔折射率: 82.7178 cm^3
• 极化性: 30.88279 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.2
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5