4-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 338075
• 分子式: C18H17ClFN3O3
• 平均质量: 377.7972832
• 单一同位素质量: 377.09424732
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H17ClFN3O3/c1-9-13(16(24)22-10(2)14(9)19)18(26)23-8-7-21-17(25)15(23)11-3-5-12(20)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: SXQYUGIAXKKMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.671284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.000842
• LogD (pH = 7.4): 0.998814
• Log P: 1.0008681
• 摩尔折射率: 95.9613 cm^3
• 极化性: 35.734856 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.33
• LOG S: -2.98
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2