2-methoxy-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 783165
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(onc1c1ccncc1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H18N4O3/c1-21-10-13(20)19-8-2-3-12(9-19)15-17-14(18-22-15)11-4-6-16-7-5-11/h4-7,12H,2-3,8-10H2,1H3
• InChIKey: MVOIICXPVUSTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 4-{5-[1-(methoxyacetyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 19.830288
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7762899
• LogD (pH = 7.4): 0.7768372
• Log P: 0.7768442
• 摩尔折射率: 90.6659 cm^3
• 极化性: 30.763803 Å^3
• 极化表面积: 81.35 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: 0.91
• LOG S: -2.18
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4