2-[1-(2,6-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 385642
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N4O3/c1-11-4-5-15-13(8-11)14(9-12(2)22-15)19(26)23-7-6-21-18(25)16(23)10-17(24)20-3/h4-5,8-9,16H,6-7,10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: YNIFHJXQIWUSKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.984929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13573074
• LogD (pH = 7.4): 0.14050078
• Log P: 0.14056206
• 摩尔折射率: 96.5665 cm^3
• 极化性: 37.88821 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: -1.19
• LOG S: -2.08
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3