1-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}piperidin-2-one

• ChemBase编号: 712519
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CN2C(=O)CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C19H22N4O3/c24-16-10-4-5-11-22(16)13-17(25)23-12-6-9-15(23)19-20-18(21-26-19)14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2
• InChIKey: OWIHRUYOLTUQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}piperidin-2-one
• 别名: 1-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]ethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.359922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9149348
• LogD (pH = 7.4): 1.9149349
• Log P: 1.9149349
• 摩尔折射率: 106.7089 cm^3
• 极化性: 36.952026 Å^3
• 极化表面积: 79.54 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: 2.06
• LOG S: -3.54
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4