N,N-diethyl-2-oxo-2-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

• ChemBase编号: 343398
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C(=O)N(CC)CC)CCC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)CC
• InChI: InChI=1S/C19H25N5O3/c1-3-22(4-2)17(25)18(26)23-12-8-9-14(13-23)16-20-21-19(27)24(16)15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H,21,27)
• InChIKey: ZPUPCSVHSVBHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-oxo-2-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-oxo-2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
• 别名: N,N-diethyl-2-oxo-2-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.253819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5047525
• LogD (pH = 7.4): 1.4992416
• Log P: 1.5048233
• 摩尔折射率: 100.5911 cm^3
• 极化性: 38.32446 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.0
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 5