2-methyl-1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)azetidin-3-yl]piperidine

• ChemBase编号: 486246
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(N2CC(N3C(C)CCCC3)C2)noc1c1ccccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-13-7-5-6-10-21(13)15-11-20(12-15)17-18-16(22-19-17)14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3
• InChIKey: YPJZTXGINQNKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-azetidinyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2081871
• LogD (pH = 7.4): 2.967422
• Log P: 3.6366994
• 摩尔折射率: 98.4314 cm^3
• 极化性: 33.490864 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.78
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3