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

• ChemBase编号: 386814
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n1c(noc1CN(C(=O)CC1N(Cc2cnccc2)CCNC1=O)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H24N6O3/c1-27(15-19-25-21(26-31-19)17-7-3-2-4-8-17)20(29)12-18-22(30)24-10-11-28(18)14-16-6-5-9-23-13-16/h2-9,13,18H,10-12,14-15H2,1H3,(H,24,30)
• InChIKey: TYCKZICGPKVFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.579729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6178942
• LogD (pH = 7.4): 1.0916568
• Log P: 1.102677
• 摩尔折射率: 125.39 cm^3
• 极化性: 44.20934 Å^3
• 极化表面积: 104.46 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: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.83
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7