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

• ChemBase编号: 560136
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ncccc2)onc1C
• Canonical SMILES: O=C1CCC(CN1CCc1ccccn1)c1onc(n1)C
• InChI: InChI=1S/C15H18N4O2/c1-11-17-15(21-18-11)12-5-6-14(20)19(10-12)9-7-13-4-2-3-8-16-13/h2-4,8,12H,5-7,9-10H2,1H3
• InChIKey: JPGBNAXPENXYIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0005457
• LogD (pH = 7.4): 1.0441953
• Log P: 1.0447831
• 摩尔折射率: 77.5699 cm^3
• 极化性: 29.297525 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.37
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4