3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 376684
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccccc1OC)C)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C29H35N3O3/c1-6-24-28(26(33)18-22(4)32(24)19-23-9-7-8-10-27(23)35-5)29(34)31-15-13-30(14-16-31)25-12-11-20(2)17-21(25)3/h7-12,17-18H,6,13-16,19H2,1-5H3
• InChIKey: QNLIGBNKHBGPDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1279755
• LogD (pH = 7.4): 5.142812
• Log P: 5.1430044
• 摩尔折射率: 144.47 cm^3
• 极化性: 53.367783 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -6.07
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4