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

• ChemBase编号: 318077
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(noc1CN1CCC(N2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: C1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-3-7-16(8-4-1)19-20-18(24-21-19)15-22-13-9-17(10-14-22)23-11-5-2-6-12-23/h1,3-4,7-8,17H,2,5-6,9-15H2
• InChIKey: OWMYRRNISOFKEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8497384
• LogD (pH = 7.4): 0.42820832
• Log P: 3.0768185
• 摩尔折射率: 107.548 cm^3
• 极化性: 37.57425 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.89
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4