2-[4-(4-fluoro-3-methylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 862773
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)F)C)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H18FN3O2/c1-13-9-15(7-8-17(13)21)20(26)23-12-19(25)24(11-14(23)2)18-6-4-3-5-16(18)10-22/h3-9,14H,11-12H2,1-2H3
• InChIKey: VOIIMGNUDGWHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24806
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8048592
• LogD (pH = 7.4): 2.8048592
• Log P: 2.8048592
• 摩尔折射率: 95.8366 cm^3
• 极化性: 35.710365 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2