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

• ChemBase编号: 836837
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)NC)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H24N4O3/c1-11-5-6-15-14(9-11)18(12(2)13(3)23-15)20(27)24-8-7-22-19(26)16(24)10-17(25)21-4/h5-6,9,16H,7-8,10H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: CUOZRAQGUFJKAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64263815
• LogD (pH = 7.4): 0.65383863
• Log P: 0.6539835
• 摩尔折射率: 101.6077 cm^3
• 极化性: 39.65049 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