[(1-ethylpiperidin-3-yl)methyl](methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 320541
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1CN(CC1CN(CCC1)CC)C)c1ccccc1
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H26N4O/c1-3-22-11-7-8-15(13-22)12-21(2)14-17-19-18(20-23-17)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3
• InChIKey: PLUFRFGVJLFCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpiperidin-3-yl)methyl](methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(1-ethylpiperidin-3-yl)methyl](methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(1-ethyl-3-piperidinyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2632343
• LogD (pH = 7.4): 0.8515836
• Log P: 3.104892
• 摩尔折射率: 104.8738 cm^3
• 极化性: 36.46382 Å^3
• 极化表面积: 45.4 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: 2.63
• LOG S: -1.43
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5