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

• ChemBase编号: 637179
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-11-3-5-14(6-4-11)22-9-12(2)21(10-16(22)23)18(25)13-7-15(19)17(24)20-8-13/h3-8,12H,9-10H2,1-2H3,(H,20,24)
• InChIKey: YCSPOSZXUGHNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.242461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2878635
• LogD (pH = 7.4): 1.2824473
• Log P: 1.2879337
• 摩尔折射率: 95.4202 cm^3
• 极化性: 35.91491 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: 0.43
• LOG S: -2.19
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2