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

• ChemBase编号: 620252
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c1(nnc(o1)CN1C(=O)CCCC1)c1cnccc1
• Canonical SMILES: O=C1CCCCN1Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C13H14N4O2/c18-12-5-1-2-7-17(12)9-11-15-16-13(19-11)10-4-3-6-14-8-10/h3-4,6,8H,1-2,5,7,9H2
• InChIKey: MRGMGYWWAAJIAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32971182
• LogD (pH = 7.4): -0.32524478
• Log P: -0.32518744
• 摩尔折射率: 79.5655 cm^3
• 极化性: 26.376371 Å^3
• 极化表面积: 72.12 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: -0.42
• LOG S: -2.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3