4-methyl-3-[5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 861861
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(noc1C1CN(CCC1)C)c1c(ccnc1)C
• Canonical SMILES: CN1CCCC(C1)c1onc(n1)c1cnccc1C
• InChI: InChI=1S/C14H18N4O/c1-10-5-6-15-8-12(10)13-16-14(19-17-13)11-4-3-7-18(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3
• InChIKey: VCZUIXYAWWUTKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93076676
• LogD (pH = 7.4): 0.86728656
• Log P: 2.193144
• 摩尔折射率: 84.9825 cm^3
• 极化性: 28.350168 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -0.89
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2