4-(2,6-dimethylquinoline-4-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 529922
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C24H25N3O3/c1-15-8-9-22-20(10-15)21(11-16(2)25-22)24(29)26-13-17(3)27(23(28)14-26)18-6-5-7-19(12-18)30-4/h5-12,17H,13-14H2,1-4H3
• InChIKey: QGOXTEPWBMHEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylquinoline-4-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-(2,6-dimethylquinoline-4-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-[(2,6-dimethyl-4-quinolinyl)carbonyl]-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.264339
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9325025
• LogD (pH = 7.4): 2.9373522
• Log P: 2.9374146
• 摩尔折射率: 114.8746 cm^3
• 极化性: 45.094006 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: 4.89
• LOG S: -4.59
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2