1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-(4-propylpiperazine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 561115
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1c(=O)cc(n(c1C)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H33N3O3/c1-5-11-25-13-15-26(16-14-25)24(29)23-19(3)27(18(2)17-21(23)28)12-10-20-8-6-7-9-22(20)30-4/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: IEESKRAKKHWQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-(4-propylpiperazine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-(4-propylpiperazine-1-carbonyl)pyridin-4-one
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[(4-propyl-1-piperazinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4487792
• LogD (pH = 7.4): 2.749143
• Log P: 2.8705106
• 摩尔折射率: 123.3927 cm^3
• 极化性: 46.07906 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.14
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4