4-(2,6-dimethylquinoline-3-carbonyl)-3-methylpiperazin-2-one

• ChemBase编号: 626372
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(c1c(nc2c(c1)cc(cc2)C)C)N1C(C(=O)NCC1)C
• Canonical SMILES: Cc1nc2ccc(cc2cc1C(=O)N1CCNC(=O)C1C)C
• InChI: InChI=1S/C17H19N3O2/c1-10-4-5-15-13(8-10)9-14(11(2)19-15)17(22)20-7-6-18-16(21)12(20)3/h4-5,8-9,12H,6-7H2,1-3H3,(H,18,21)
• InChIKey: JJBRYQABKWNEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylquinoline-3-carbonyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(2,6-dimethylquinoline-3-carbonyl)-3-methylpiperazin-2-one
• 别名: 4-[(2,6-dimethylquinolin-3-yl)carbonyl]-3-methylpiperazin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.38

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.855907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3504
• LogD (pH = 7.4): 1.365445
• Log P: 1.3656405
• 摩尔折射率: 83.8122 cm^3
• 极化性: 32.98895 Å^3
• 极化表面积: 62.3 Å^2