2-[1-(2,8-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 787122
• 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)c(ccc3)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H22N4O3/c1-11-5-4-6-13-14(9-12(2)22-17(11)13)19(26)23-8-7-21-18(25)15(23)10-16(24)20-3/h4-6,9,15H,7-8,10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: FGVUBCNFGJSAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,8-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-(2,8-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: 2-{1-[(2,8-dimethyl-4-quinolinyl)carbonyl]-3-oxo-2-piperazinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.995377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13692068
• LogD (pH = 7.4): 0.14051592
• Log P: 0.14056206
• 摩尔折射率: 96.5665 cm^3
• 极化性: 37.88965 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