2-(1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}piperidin-3-yl)propan-2-ol

• ChemBase编号: 349867
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1CCCC(C1)C(O)(C)C)C
• InChI: InChI=1S/C14H24N4O3/c1-14(2,20)10-6-5-7-18(8-10)13(19)12-16-15-11(21-12)9-17(3)4/h10,20H,5-9H2,1-4H3
• InChIKey: PWDJCSBRYGXQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}piperidin-3-yl)propan-2-ol
• IUPAC传统名: 2-(1-{5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-carbonyl}piperidin-3-yl)propan-2-ol
• 别名: 2-[1-({5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl}carbonyl)piperidin-3-yl]propan-2-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.17

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.027964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5778389
• LogD (pH = 7.4): -0.8617855
• Log P: -0.83784515
• 摩尔折射率: 80.7028 cm^3
• 极化性: 30.025547 Å^3
• 极化表面积: 82.7 Å^2