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

• ChemBase编号: 565762
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1COC)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-22-12-14-17-15(23-18-14)11-20-8-3-2-5-13(20)7-10-19-9-4-6-16(19)21/h13H,2-12H2,1H3
• InChIKey: ORHIEMPUGJLKQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89625144
• LogD (pH = 7.4): 0.45757267
• Log P: 0.5985066
• 摩尔折射率: 87.4848 cm^3
• 极化性: 33.235413 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.98
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7