2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]quinoline-4-carboxylic acid

• ChemBase编号: 409717
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)CN(c2nc3c(c(c2)C(=O)O)cccc3)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c1-14-9-15(2)11-16(10-14)25-8-7-24(13-21(25)26)20-12-18(22(27)28)17-5-3-4-6-19(17)23-20/h3-6,9-12H,7-8,13H2,1-2H3,(H,27,28)
• InChIKey: SZRZDUBPXCDCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]quinoline-4-carboxylic acid
• 别名: 2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.412121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9005752
• LogD (pH = 7.4): 1.1669501
• Log P: 3.8521307
• 摩尔折射率: 107.5688 cm^3
• 极化性: 41.362976 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3