2-(3-methoxypiperidin-1-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 853157
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(onc1C)c1cnc(N2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C14H18N4O2/c1-10-16-14(20-17-10)11-5-6-13(15-8-11)18-7-3-4-12(9-18)19-2/h5-6,8,12H,3-4,7,9H2,1-2H3
• InChIKey: FRMWWMINDOKDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypiperidin-1-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(3-methoxypiperidin-1-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(3-methoxy-1-piperidinyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1885364
• LogD (pH = 7.4): 2.2675974
• Log P: 2.2687094
• 摩尔折射率: 87.24 cm^3
• 极化性: 28.747229 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2