5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 752716
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1C1CN(C(=O)CC1)CCN1CCOCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-4-2-3-5-17(15)19-21-20(27-22-19)16-6-7-18(25)24(14-16)9-8-23-10-12-26-13-11-23/h2-5,16H,6-14H2,1H3
• InChIKey: TVTIQNTXKPNJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5537308
• LogD (pH = 7.4): 2.2327924
• Log P: 2.2542408
• 摩尔折射率: 113.8585 cm^3
• 极化性: 39.712677 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5