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

• ChemBase编号: 347634
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(on1)CC1CC(NC(C1)(C)C)(C)C)c1nnccc1
• Canonical SMILES: CC1(C)CC(CC(N1)(C)C)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H23N5O/c1-15(2)9-11(10-16(3,4)21-15)8-13-18-14(20-22-13)12-6-5-7-17-19-12/h5-7,11,21H,8-10H2,1-4H3
• InChIKey: XIIYVCPKESPBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(2,2,6,6-tetramethyl-4-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: 1
• LogD (pH = 5.5): -1.6495651
• LogD (pH = 7.4): -1.3242173
• Log P: 1.7133139
• 摩尔折射率: 96.981 cm^3
• 极化性: 33.084587 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.77
• LOG S: -2.76
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3