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

• ChemBase编号: 711839
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(oc(nn1)CCC)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: CCCc1nnc(o1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H26N4O/c1-2-9-17-20-21-18(23-17)19-14-16(15-10-5-3-6-11-15)22-12-7-4-8-13-22/h3,5-6,10-11,16H,2,4,7-9,12-14H2,1H3,(H,19,21)
• InChIKey: CGNVLZZZFDLRQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2169695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23830143
• LogD (pH = 7.4): 1.996379
• Log P: 3.0331337
• 摩尔折射率: 94.7632 cm^3
• 极化性: 35.298683 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.55
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 7