5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 708034
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ncccc2)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C16H20N4O2/c1-2-5-14-18-16(22-19-14)12-7-8-15(21)20(10-12)11-13-6-3-4-9-17-13/h3-4,6,9,12H,2,5,7-8,10-11H2,1H3
• InChIKey: MSKNQZBDMOMRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9054224
• LogD (pH = 7.4): 1.922983
• Log P: 1.9232118
• 摩尔折射率: 82.0984 cm^3
• 极化性: 31.129692 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.65
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5