4-(3-acetylbenzoyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase编号: 823270
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H19ClN2O3/c1-13-11-23(18-8-4-7-17(21)10-18)19(25)12-22(13)20(26)16-6-3-5-15(9-16)14(2)24/h3-10,13H,11-12H2,1-2H3
• InChIKey: FRLKSPOJUFPQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-acetylbenzoyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(3-acetylbenzoyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• 别名: 4-(3-acetylbenzoyl)-1-(3-chlorophenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.266331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4543316
• LogD (pH = 7.4): 2.4543316
• Log P: 2.4543319
• 摩尔折射率: 100.065 cm^3
• 极化性: 38.051567 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.7
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3