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

• ChemBase编号: 454493
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1CN1CCC(CC1)OCCOC)c1ccccc1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H23N3O3/c1-21-11-12-22-15-7-9-20(10-8-15)13-16-18-17(19-23-16)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: YWDVXBZLSITNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2406642
• LogD (pH = 7.4): 1.7881244
• Log P: 2.0425067
• 摩尔折射率: 99.4739 cm^3
• 极化性: 34.47071 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.58
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6