2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 381957
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(CC(=O)N2CCC(c3ncncc3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)Cc1nonc1C
• InChI: InChI=1S/C14H17N5O2/c1-10-13(18-21-17-10)8-14(20)19-6-3-11(4-7-19)12-2-5-15-9-16-12/h2,5,9,11H,3-4,6-8H2,1H3
• InChIKey: NJYJAMGRADPPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(pyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16499598
• LogD (pH = 7.4): -0.16496897
• Log P: -0.16496862
• 摩尔折射率: 76.6233 cm^3
• 极化性: 28.447285 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.11
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3