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

• ChemBase编号: 320139
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(onc1C)c1cnc(N2CCN(Cc3n(ccn3)C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H21N7O/c1-13-20-17(25-21-13)14-3-4-15(19-11-14)24-9-7-23(8-10-24)12-16-18-5-6-22(16)2/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: FIJHGYRDNFBGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9284767
• LogD (pH = 7.4): 1.7196801
• Log P: 1.7512206
• 摩尔折射率: 106.8265 cm^3
• 极化性: 35.902943 Å^3
• 极化表面积: 76.11 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: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.83
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 4