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

• ChemBase编号: 417509
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C15H24N4O3/c1-2-4-13-16-17-14(22-13)15(20)19-8-6-18(7-9-19)11-12-5-3-10-21-12/h12H,2-11H2,1H3
• InChIKey: BRCPTHKUBGAZLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84265673
• LogD (pH = 7.4): 0.116589464
• Log P: 0.1641007
• 摩尔折射率: 83.306 cm^3
• 极化性: 31.139723 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.67
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5