N-[2-methyl-2-(piperidin-1-yl)propyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 643816
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(oc(nn1)CCC)NCC(N1CCCCC1)(C)C
• Canonical SMILES: CCCc1nnc(o1)NCC(N1CCCCC1)(C)C
• InChI: InChI=1S/C14H26N4O/c1-4-8-12-16-17-13(19-12)15-11-14(2,3)18-9-6-5-7-10-18/h4-11H2,1-3H3,(H,15,17)
• InChIKey: FROJBGCMJMBUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(piperidin-1-yl)propyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[2-methyl-2-(piperidin-1-yl)propyl]-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-(2-methyl-2-piperidin-1-ylpropyl)-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.330704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0208443
• LogD (pH = 7.4): 0.7010246
• Log P: 1.9460453
• 摩尔折射率: 79.5374 cm^3
• 极化性: 29.394989 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.5
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6