1-(adamantan-1-yl)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazine

• ChemBase编号: 352682
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H26N4O2/c1-12-16(20-24-19-12)17(23)21-2-4-22(5-3-21)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,2-11H2,1H3
• InChIKey: BAUUSOXBTGEGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperazine
• 别名: 1-(1-adamantyl)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4385661
• LogD (pH = 7.4): 0.33042544
• Log P: 1.31583
• 摩尔折射率: 91.1868 cm^3
• 极化性: 34.477695 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2