1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-methyl-3-phenylpiperidine

• ChemBase编号: 794169
• 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(c2ccccc2)(CCC1)C
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-3-14-17-15(18-20-14)19-11-7-10-16(2,12-19)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3
• InChIKey: MRXXKCSWWYYNAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9888444
• LogD (pH = 7.4): 3.9888458
• Log P: 3.9888458
• 摩尔折射率: 81.223 cm^3
• 极化性: 30.006886 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: 2.95
• LOG S: -5.4
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3