4-[2-(dimethylamino)benzoyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 375858
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-22(2)15-24(21(27)18-8-6-7-9-19(18)23(3)4)14-20(26)25(22)16-10-12-17(28-5)13-11-16/h6-13H,14-15H2,1-5H3
• InChIKey: SMASIAINLUAIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)benzoyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)benzoyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-[2-(dimethylamino)benzoyl]-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.253011
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5232615
• LogD (pH = 7.4): 2.5235846
• Log P: 2.523589
• 摩尔折射率: 110.3874 cm^3
• 极化性: 41.611134 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2