4-(2,8-dimethylquinoline-3-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 638074
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: Cc1nc2c(cc1C(=O)N1CCN(C(=O)C1)c1ccccc1)cccc2C
• InChI: InChI=1S/C22H21N3O2/c1-15-7-6-8-17-13-19(16(2)23-21(15)17)22(27)24-11-12-25(20(26)14-24)18-9-4-3-5-10-18/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: XHOYPPFLWIHNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,8-dimethylquinoline-3-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(2,8-dimethylquinoline-3-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(2,8-dimethyl-3-quinolinyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• 极化性: 40.74429 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
• Acid pKa: 14.291802
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6668282
• LogD (pH = 7.4): 2.6783617
• Log P: 2.678511
• 摩尔折射率: 103.9926 cm^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.08