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

• ChemBase编号: 400723
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(onc1CCN1C(=O)CCC1)C1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)c1onc(n1)CCN1CCCC1=O
• InChI: InChI=1S/C15H24N4O2/c1-15(6-10-18(2)11-7-15)14-16-12(17-21-14)5-9-19-8-3-4-13(19)20/h3-11H2,1-2H3
• InChIKey: BESYKGXIZONOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(1,4-dimethylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-(1,4-dimethylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[5-(1,4-dimethyl-4-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): -1.5920502
• LogD (pH = 7.4): 0.19954209
• Log P: 1.1030103
• 摩尔折射率: 81.2614 cm^3
• 极化性: 30.604902 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: -0.24
• LOG S: -2.44
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4