3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methoxy)pyridine

• ChemBase编号: 391032
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1COc1cnccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)COc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-19-7-4-12(5-8-19)9-14-17-15(21-18-14)11-20-13-3-2-6-16-10-13/h2-3,6,10,12H,4-5,7-9,11H2,1H3
• InChIKey: UAQYJWBPBFZWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8498864
• LogD (pH = 7.4): -0.07413819
• Log P: 1.3837059
• 摩尔折射率: 79.8458 cm^3
• 极化性: 30.27532 Å^3
• 极化表面积: 64.28 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: 1.2
• LOG S: -1.32
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5