2-[1-(6-ethyl-2-methylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 392712
• 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)ccc(c3)CC)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H24N4O3/c1-4-13-5-6-16-14(10-13)15(9-12(2)23-16)20(27)24-8-7-22-19(26)17(24)11-18(25)21-3/h5-6,9-10,17H,4,7-8,11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: VYRDUWJNGJAWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(6-ethyl-2-methylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-(6-ethyl-2-methylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: 2-{1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-3-oxo-2-piperazinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.9020605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.580439
• LogD (pH = 7.4): 0.5850712
• Log P: 0.58513075
• 摩尔折射率: 101.1675 cm^3
• 极化性: 39.726902 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.63
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4