2-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 757806
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H20N6O3/c1-2-4-12-19-20-15(25-12)16(24)22-9-7-21(8-10-22)14-11(13(17)23)5-3-6-18-14/h3,5-6H,2,4,7-10H2,1H3,(H2,17,23)
• InChIKey: QTZTZXMQRIMXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-{4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27858177
• LogD (pH = 7.4): -0.13809061
• Log P: -0.13594271
• 摩尔折射率: 92.7848 cm^3
• 极化性: 33.174664 Å^3
• 极化表面积: 118.45 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: 1
• Log P: -0.74
• LOG S: -2.39
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 5