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

• ChemBase编号: 565454
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(onc1c1ccccc1)C1CN(C(=O)CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)c1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C19H22N4O3/c24-16-9-5-11-23(16)13-17(25)22-10-4-8-15(12-22)19-20-18(21-26-19)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
• InChIKey: PPKWPPVLGPGQIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.471893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6246718
• LogD (pH = 7.4): 1.6246719
• Log P: 1.6246719
• 摩尔折射率: 106.9649 cm^3
• 极化性: 36.952766 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: 1.21
• LOG S: -2.81
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4