3-{5-[(1-benzylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 526527
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(on1)CC1CCN(Cc2ccccc2)CC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-7-8-18(23-22-15)20-21-19(26-24-20)13-16-9-11-25(12-10-16)14-17-5-3-2-4-6-17/h2-8,16H,9-14H2,1H3
• InChIKey: LOSXQSDZCUINJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-benzylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[(1-benzylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[(1-benzyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20616418
• LogD (pH = 7.4): 1.5219432
• Log P: 2.916968
• 摩尔折射率: 113.3658 cm^3
• 极化性: 38.91567 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.29
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5