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

• ChemBase编号: 334403
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(nc(on1)CC)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C16H21N3O/c1-3-15-17-16(18-20-15)19-10-6-8-13(11-19)14-9-5-4-7-12(14)2/h4-5,7,9,13H,3,6,8,10-11H2,1-2H3
• InChIKey: VSHQXYYVBCJETA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.124265
• LogD (pH = 7.4): 4.124266
• Log P: 4.124266
• 摩尔折射率: 81.8661 cm^3
• 极化性: 29.930561 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.63
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3