1-(4-methoxyphenyl)-5-methyl-4-(quinoline-7-carbonyl)piperazin-2-one

• ChemBase编号: 706301
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2cc3ncccc3cc2)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H21N3O3/c1-15-13-25(18-7-9-19(28-2)10-8-18)21(26)14-24(15)22(27)17-6-5-16-4-3-11-23-20(16)12-17/h3-12,15H,13-14H2,1-2H3
• InChIKey: QFUSRZPEACTHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-4-(quinoline-7-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-4-(quinoline-7-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-5-methyl-4-(7-quinolinylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.285801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.291547
• LogD (pH = 7.4): 2.2926095
• Log P: 2.292623
• 摩尔折射率: 105.2419 cm^3
• 极化性: 41.561436 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3