5-chloro-4,6-dimethyl-3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 755776
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C20H24ClN3O2/c1-12-5-7-16(8-6-12)23-9-10-24(13(2)11-23)20(26)17-14(3)18(21)15(4)22-19(17)25/h5-8,13H,9-11H2,1-4H3,(H,22,25)
• InChIKey: LARLAYRSWFHDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4,6-dimethyl-3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.671911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.852825
• LogD (pH = 7.4): 2.8645518
• Log P: 2.8667812
• 摩尔折射率: 106.5611 cm^3
• 极化性: 39.490585 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.68
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2