1-(4-methylphenyl)-4-(quinoline-8-carbonyl)piperazin-2-one

• ChemBase编号: 634434
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C21H19N3O2/c1-15-7-9-17(10-8-15)24-13-12-23(14-19(24)25)21(26)18-6-2-4-16-5-3-11-22-20(16)18/h2-11H,12-14H2,1H3
• InChIKey: MTEOJZFEFJNREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(quinoline-8-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(quinoline-8-carbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-(8-quinolinylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294914
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5458896
• LogD (pH = 7.4): 2.5471249
• Log P: 2.5471406
• 摩尔折射率: 99.4011 cm^3
• 极化性: 38.98029 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2