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

• ChemBase编号: 383887
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(C2CN(C(=O)CC2)CCCN2CCOCC2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c1-2-14-17-16(23-18-14)13-4-5-15(21)20(12-13)7-3-6-19-8-10-22-11-9-19/h13H,2-12H2,1H3
• InChIKey: VDCUETRIIINXRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7819546
• LogD (pH = 7.4): 0.5136683
• Log P: 0.6331197
• 摩尔折射率: 87.5229 cm^3
• 极化性: 33.1625 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6