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

• ChemBase编号: 513166
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(OCC)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-4-26-19-7-5-6-17(12-19)21(25)22-14-20(24)23(13-16(22)3)18-10-8-15(2)9-11-18/h5-12,16H,4,13-14H2,1-3H3
• InChIKey: SDIGEBFIUOHZIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0051975
• LogD (pH = 7.4): 3.0051975
• Log P: 3.0051978
• 摩尔折射率: 101.1104 cm^3
• 极化性: 38.551086 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: 3.21
• LOG S: -4.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4