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

• ChemBase编号: 361490
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C23H23N3O3/c1-15-6-4-7-17-12-20(16(2)24-22(15)17)23(28)25-10-11-26(21(27)14-25)18-8-5-9-19(13-18)29-3/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: WUZQRNMDTIBILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286851
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.509157
• LogD (pH = 7.4): 2.5206904
• Log P: 2.5208395
• 摩尔折射率: 110.4558 cm^3
• 极化性: 43.250782 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: 2.71
• LOG S: -4.35
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3