N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 671094
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nnc(o1)C)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1nnc(o1)C
• InChI: InChI=1S/C16H20N6O3/c1-11-20-21-15(25-11)9-19-14(23)7-13-16(24)18-5-6-22(13)10-12-3-2-4-17-8-12/h2-4,8,13H,5-7,9-10H2,1H3,(H,18,24)(H,19,23)
• InChIKey: ZIJUABVNLLVODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.328637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.811128
• LogD (pH = 7.4): -2.3447626
• Log P: -2.3340082
• 摩尔折射率: 89.8324 cm^3
• 极化性: 33.930668 Å^3
• 极化表面积: 113.25 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: 7
• 质子供体: 2
• Log P: -2.48
• LOG S: 0.4
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 6