3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 861252
• 分子式: C18H19Cl2N3O2
• 平均质量: 380.26836
• 单一同位素质量: 379.08543222
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C18H19Cl2N3O2/c1-12-3-5-14(17(24)21(12)2)18(25)23-9-7-22(8-10-23)13-4-6-15(19)16(20)11-13/h3-6,11H,7-10H2,1-2H3
• InChIKey: XAQMXHYTPKSLOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6165764
• LogD (pH = 7.4): 2.6165922
• Log P: 2.6165924
• 摩尔折射率: 102.6092 cm^3
• 极化性: 37.84911 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.23
• LOG S: -3.88
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2