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

• ChemBase编号: 637234
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(noc1CC(C)C)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC(CC1)N1CCCC1=O)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)10-15-17-14(18-22-15)11-19-8-5-13(6-9-19)20-7-3-4-16(20)21/h12-13H,3-11H2,1-2H3
• InChIKey: BYRHPCSFYKSHGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8268246
• LogD (pH = 7.4): 1.2984256
• Log P: 1.3094335
• 摩尔折射率: 85.5623 cm^3
• 极化性: 32.43922 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: 1.3
• LOG S: -2.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5