3-phenyl-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine

• ChemBase编号: 566013
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-2-6-14-18-19-15(22-14)16(21)20-10-9-17-13(11-20)12-7-4-3-5-8-12/h3-5,7-8,13,17H,2,6,9-11H2,1H3
• InChIKey: STSLPEQTVIBPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• IUPAC传统名: 3-phenyl-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• 别名: 3-phenyl-1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55939126
• LogD (pH = 7.4): 0.9304097
• Log P: 1.146704
• 摩尔折射率: 84.0394 cm^3
• 极化性: 31.501802 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.34
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4