2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine

• ChemBase编号: 539878
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-13-21-17(23-25-13)11-14-5-9-24(10-6-14)18-20-8-4-16(22-18)15-3-2-7-19-12-15/h2-4,7-8,12,14H,5-6,9-11H2,1H3
• InChIKey: PXFNUDZLDWLFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5641284
• LogD (pH = 7.4): 2.589003
• Log P: 2.5893292
• 摩尔折射率: 95.7567 cm^3
• 极化性: 36.43726 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.48
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4