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

• ChemBase编号: 313756
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1CN1CCN(Cc2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-22-8-7-19-16(22)13-23-9-11-24(12-10-23)14-17-20-18(21-25-17)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3
• InChIKey: DDRLXXBNMPESJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57469165
• LogD (pH = 7.4): 1.9853061
• Log P: 2.046572
• 摩尔折射率: 107.7961 cm^3
• 极化性: 37.253254 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: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.97
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5