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

• ChemBase编号: 527689
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCNC(=O)C)CCC1)c1ccccc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H25N5O3/c1-14(25)20-11-10-17(26)23-12-6-7-15(13-23)18-21-22(2)19(27)24(18)16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: WVSMRWUAAFIDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54660916
• LogD (pH = 7.4): 0.5466093
• Log P: 0.5466093
• 摩尔折射率: 100.083 cm^3
• 极化性: 38.324425 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: -1.18
• LOG S: -2.21
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5