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

• ChemBase编号: 850644
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(on1)CC)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)COc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-16-18-17(19-23-16)20-9-5-6-13(11-20)12-22-15-8-4-7-14(10-15)21-2/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3
• InChIKey: FLEMTGOVCQAWNX-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-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-[(3-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.258398
• LogD (pH = 7.4): 3.2583995
• Log P: 3.2583995
• 摩尔折射率: 89.2829 cm^3
• 极化性: 33.30496 Å^3
• 极化表面积: 60.62 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.38
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6