2-({2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 727158
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(on1)CC)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-2-16-21-18(22-25-16)23-10-6-14(7-11-23)17-20-9-12-24(17)13-15-5-3-4-8-19-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3
• InChIKey: DQFFUWMZSZZLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3049994
• LogD (pH = 7.4): 2.2210746
• Log P: 2.3479476
• 摩尔折射率: 96.1382 cm^3
• 极化性: 35.45871 Å^3
• 极化表面积: 72.87 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: 0.28
• LOG S: -1.92
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5