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

• ChemBase编号: 627976
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(onc1CN1CC(N2C(=O)CCC2)CCC1)C(C)(C)C
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-16(2,3)15-17-13(18-22-15)11-19-8-4-6-12(10-19)20-9-5-7-14(20)21/h12H,4-11H2,1-3H3
• InChIKey: LCQWWHODOUJHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-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): 1.7737018
• LogD (pH = 7.4): 2.103971
• Log P: 2.1103275
• 摩尔折射率: 85.2674 cm^3
• 极化性: 32.438805 Å^3
• 极化表面积: 62.47 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: 1.33
• LOG S: -2.57
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4