1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(3-methoxypropyl)piperidine

• ChemBase编号: 433114
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(nc(on1)CC)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)c1noc(n1)CC
• InChI: InChI=1S/C13H23N3O2/c1-3-12-14-13(15-18-12)16-8-4-6-11(10-16)7-5-9-17-2/h11H,3-10H2,1-2H3
• InChIKey: ROUXVRNAQAIHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(3-methoxypropyl)piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.572625
• LogD (pH = 7.4): 2.572626
• Log P: 2.572626
• 摩尔折射率: 72.6118 cm^3
• 极化性: 26.736557 Å^3
• 极化表面积: 51.39 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6