1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 508153
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(oc(nn1)CCC)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C14H22N6O/c1-3-4-13-16-17-14(21-13)20-9-7-19(8-10-20)11-12-15-5-6-18(12)2/h5-6H,3-4,7-11H2,1-2H3
• InChIKey: ZNAQEIPKZKZDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10782391
• LogD (pH = 7.4): 0.7421545
• Log P: 0.76511383
• 摩尔折射率: 82.3953 cm^3
• 极化性: 30.223852 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.65
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5