3-(3-fluorophenyl)-4-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 694348
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C20H22FN3O3/c1-12(2)16-8-7-15(19(26)23(16)3)20(27)24-10-9-22-18(25)17(24)13-5-4-6-14(21)11-13/h4-8,11-12,17H,9-10H2,1-3H3,(H,22,25)
• InChIKey: JHTGFXAIRFDZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.138212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3600814
• LogD (pH = 7.4): 1.360081
• Log P: 1.3600817
• 摩尔折射率: 100.8554 cm^3
• 极化性: 37.49718 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: 0.34
• LOG S: -3.51
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3