4-[2-(dimethylamino)benzoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 712801
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H23N3O2/c1-15-8-10-16(11-9-15)23-13-12-22(14-19(23)24)20(25)17-6-4-5-7-18(17)21(2)3/h4-11H,12-14H2,1-3H3
• InChIKey: GFUOSOOKFSSUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)benzoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)benzoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-(dimethylamino)benzoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294925
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4972022
• LogD (pH = 7.4): 2.4975257
• Log P: 2.4975297
• 摩尔折射率: 99.9084 cm^3
• 极化性: 37.173626 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3