3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 654689
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(on1)CN1[C@@H](CCC[C@@H]1C)C)c1nnccc1
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1Cc1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H19N5O/c1-10-5-3-6-11(2)19(10)9-13-16-14(18-20-13)12-7-4-8-15-17-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3/t10-,11+
• InChIKey: ZNONAMASUFCGQA-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-(5-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5376237
• LogD (pH = 7.4): 1.2284284
• Log P: 1.8813708
• 摩尔折射率: 88.2689 cm^3
• 极化性: 29.482176 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.29
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3