4-(2-ethoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 638046
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(OCC)cccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: CCOc1ccccc1C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-4-26-19-11-6-5-10-18(19)21(25)22-14-20(24)23(13-16(22)3)17-9-7-8-15(2)12-17/h5-12,16H,4,13-14H2,1-3H3
• InChIKey: KVKYUKBRQXSENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(2-ethoxybenzoyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279853
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0051978
• LogD (pH = 7.4): 3.0051975
• Log P: 3.0051978
• 摩尔折射率: 101.1104 cm^3
• 极化性: 38.55362 Å^3
• 极化表面积: 49.85 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: 2.92
• LOG S: -4.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4