1-(2-chlorophenyl)-4-(2-hydroxy-4-methoxybenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 664753
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)CC(=O)N(CC1C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O4/c1-12-10-22(16-6-4-3-5-15(16)20)18(24)11-21(12)19(25)14-8-7-13(26-2)9-17(14)23/h3-9,12,23H,10-11H2,1-2H3
• InChIKey: XPXPSKFUZUYSBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.079582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0843146
• LogD (pH = 7.4): 3.003669
• Log P: 3.0854478
• 摩尔折射率: 98.1063 cm^3
• 极化性: 37.485737 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3