2-{4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 645806
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(c(cc2)O)F)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H18FN3O3/c1-13-11-24(17-5-3-2-4-15(17)10-22)20(27)12-23(13)19(26)9-14-6-7-18(25)16(21)8-14/h2-8,13,25H,9,11-12H2,1H3
• InChIKey: YKTVUFIOABDSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(3-fluoro-4-hydroxyphenyl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.967504
• LogD (pH = 7.4): 1.9275887
• Log P: 1.9680377
• 摩尔折射率: 96.8277 cm^3
• 极化性: 36.63168 Å^3
• 极化表面积: 84.64 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: 1.84
• LOG S: -3.13
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 3