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

• ChemBase编号: 563872
• 分子式: C20H19ClFN3O2
• 平均质量: 387.8351632
• 单一同位素质量: 387.11498276
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(c(c(c1)F)OC)Cl)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C20H19ClFN3O2/c1-13-10-25(18-6-4-3-5-15(18)9-23)19(26)12-24(13)11-14-7-16(21)20(27-2)17(22)8-14/h3-8,13H,10-12H2,1-2H3
• InChIKey: JLXQLHYDTRUIQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.490875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3478272
• LogD (pH = 7.4): 3.3807788
• Log P: 3.3812156
• 摩尔折射率: 101.7343 cm^3
• 极化性: 38.897923 Å^3
• 极化表面积: 56.57 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.67
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4