3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 394991
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-3-24-15(2)4-9-18(20(24)26)19(25)23-12-10-22(11-13-23)14-16-5-7-17(21)8-6-16/h4-9H,3,10-14H2,1-2H3
• InChIKey: GQVYQXAJRGVEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-1-ethyl-6-methylpyridin-2-one
• 别名: 3-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-1-ethyl-6-methyl-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.65
• 极化表面积: 45.55 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4639264
• LogD (pH = 7.4): 2.1788478
• Log P: 2.2027087
• 摩尔折射率: 106.6671 cm^3
• 极化性: 39.97599 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4