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

• ChemBase编号: 687678
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(noc1CN(CCN1CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C17H24N4O/c1-20(12-13-21-10-6-3-7-11-21)14-16-18-17(19-22-16)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-14H2,1H3
• InChIKey: XOWOARCXWXTOHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11995792
• LogD (pH = 7.4): 1.6052884
• Log P: 3.0435228
• 摩尔折射率: 100.116 cm^3
• 极化性: 34.61931 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: 3.07
• LOG S: -0.99
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6