N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 462547
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(noc1CNC1CCN(c2ncccn2)CC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1noc(n1)CNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N6O/c1-2-5-14(6-3-1)17-22-16(25-23-17)13-21-15-7-11-24(12-8-15)18-19-9-4-10-20-18/h4,9-10,14-15,21H,1-3,5-8,11-13H2
• InChIKey: JFXYSINXIWNQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.95411366
• LogD (pH = 7.4): 2.4434257
• Log P: 2.6558208
• 摩尔折射率: 97.6356 cm^3
• 极化性: 36.482056 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 2.67
• LOG S: -2.97
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5