5-methyl-1-(4-methylphenyl)-4-(quinoline-3-carbonyl)piperazin-2-one

• ChemBase编号: 740793
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-15-7-9-19(10-8-15)25-13-16(2)24(14-21(25)26)22(27)18-11-17-5-3-4-6-20(17)23-12-18/h3-12,16H,13-14H2,1-2H3
• InChIKey: UCWZKIQRCVEHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-(quinoline-3-carbonyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(quinoline-3-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(3-quinolinylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283302
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9623814
• LogD (pH = 7.4): 2.9636989
• Log P: 2.9637156
• 摩尔折射率: 103.8199 cm^3
• 极化性: 40.823277 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: 2.67
• LOG S: -4.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2