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

• ChemBase编号: 819009
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(C2(CN(CCC2)CC)C)onc1CCN1C(=O)CCC1
• Canonical SMILES: CCN1CCCC(C1)(C)c1onc(n1)CCN1CCCC1=O
• InChI: InChI=1S/C16H26N4O2/c1-3-19-9-5-8-16(2,12-19)15-17-13(18-22-15)7-11-20-10-4-6-14(20)21/h3-12H2,1-2H3
• InChIKey: UIXDMLPTJCOAJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1591543
• LogD (pH = 7.4): 0.63205004
• Log P: 1.598734
• 摩尔折射率: 85.856 cm^3
• 极化性: 32.439358 Å^3
• 极化表面积: 62.47 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: 0.29
• LOG S: -2.99
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5