1-(2-chlorophenyl)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methylpiperazin-2-one

• ChemBase编号: 384518
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(c(cc2)O)F)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cc1ccc(c(c1)F)O)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClFN2O3/c1-12-10-23(16-5-3-2-4-14(16)20)19(26)11-22(12)18(25)9-13-6-7-17(24)15(21)8-13/h2-8,12,24H,9-11H2,1H3
• InChIKey: OBZOEDQWJIUBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methylpiperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7154524
• LogD (pH = 7.4): 2.675537
• Log P: 2.7159863
• 摩尔折射率: 95.9109 cm^3
• 极化性: 36.70883 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.91
• LOG S: -3.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3