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

• ChemBase编号: 632163
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H20ClN3O3/c1-11-4-6-14(7-5-11)23-9-8-22(10-15(23)24)19(26)16-12(2)17(20)13(3)21-18(16)25/h4-7H,8-10H2,1-3H3,(H,21,25)
• InChIKey: MJMCNXDHHPZRMY-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)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.671844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3167666
• LogD (pH = 7.4): 1.3147411
• Log P: 1.3167926
• 摩尔折射率: 101.1025 cm^3
• 极化性: 37.74116 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2