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

• ChemBase编号: 864095
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1C)CC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H20N4O/c1-12-17-15(18-20-12)9-13-4-7-19(8-5-13)11-14-3-2-6-16-10-14/h2-3,6,10,13H,4-5,7-9,11H2,1H3
• InChIKey: FUKRAVSXWYPVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0893734
• LogD (pH = 7.4): 0.7026036
• Log P: 1.6214073
• 摩尔折射率: 78.4963 cm^3
• 极化性: 29.502274 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: 0.56
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4