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

• ChemBase编号: 396648
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(oc(n1)CNC1CCN(c2ncncc2CCC)CC1)c1ccccc1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-2-6-17-13-22-15-24-20(17)27-11-9-18(10-12-27)23-14-19-25-26-21(28-19)16-7-4-3-5-8-16/h3-5,7-8,13,15,18,23H,2,6,9-12,14H2,1H3
• InChIKey: AOUDDDAOUACXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38897666
• LogD (pH = 7.4): 2.187375
• Log P: 2.6024034
• 摩尔折射率: 121.8308 cm^3
• 极化性: 41.94935 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.55
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 7