N-methyl-2-[3-oxo-1-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-yl]acetamide

• ChemBase编号: 537809
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C20H24N4O3/c1-11-7-12(2)18-14(8-11)15(9-13(3)23-18)20(27)24-6-5-22-19(26)16(24)10-17(25)21-4/h7-9,16H,5-6,10H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: DWLXPIRYLQLJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-yl]acetamide
• 别名: N-methyl-2-{3-oxo-1-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.046834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64919794
• LogD (pH = 7.4): 0.6539228
• Log P: 0.6539835
• 摩尔折射率: 101.6077 cm^3
• 极化性: 39.65122 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.57
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3