3-(3-fluorophenyl)-4-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)piperazin-2-one

• ChemBase编号: 602518
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H16FN3O4/c1-25-14-9-20-12(8-13(14)22)17(24)21-6-5-19-16(23)15(21)10-3-2-4-11(18)7-10/h2-4,7-9,15H,5-6H2,1H3,(H,19,23)(H,20,22)
• InChIKey: GQYUMPZHHDUTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.21662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21003422
• LogD (pH = 7.4): 0.20385507
• Log P: 0.21011387
• 摩尔折射率: 88.6647 cm^3
• 极化性: 32.748306 Å^3
• 极化表面积: 87.74 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: 2
• Log P: -1.89
• LOG S: -1.41
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3