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

• ChemBase编号: 340400
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(oc(nn1)C)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C12H18N6O/c1-10-14-15-12(19-10)18-7-5-17(6-8-18)9-11-13-3-4-16(11)2/h3-4H,5-9H2,1-2H3
• InChIKey: BUAHBXWAOBEFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(5-methyl-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): -1.0381275
• LogD (pH = 7.4): -0.4029948
• Log P: -0.37999067
• 摩尔折射率: 73.1674 cm^3
• 极化性: 26.55917 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -1.27
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 3