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

• ChemBase编号: 572782
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(NC)cccc1
• Canonical SMILES: CNc1ccccc1c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C16H22N4O/c1-17-14-6-4-3-5-13(14)16-18-15(19-21-16)11-12-7-9-20(2)10-8-12/h3-6,12,17H,7-11H2,1-2H3
• InChIKey: GLBJRPQCCMUMNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64410895
• LogD (pH = 7.4): 1.0637391
• Log P: 2.5292857
• 摩尔折射率: 96.8953 cm^3
• 极化性: 32.305424 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.12
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4