3-(4-fluorophenyl)-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 566457
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C17H16FN3O3/c18-13-6-4-12(5-7-13)16-17(24)19-8-10-21(16)15(23)11-20-9-2-1-3-14(20)22/h1-7,9,16H,8,10-11H2,(H,19,24)
• InChIKey: JHCRQLDMKZSRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[2-(2-oxopyridin-1-yl)acetyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(2-oxopyridin-1(2H)-yl)acetyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.196545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16125394
• LogD (pH = 7.4): 0.16125333
• Log P: 0.16125394
• 摩尔折射率: 86.051 cm^3
• 极化性: 32.006897 Å^3
• 极化表面积: 69.72 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: -0.52
• LOG S: -2.47
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3