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

• ChemBase编号: 575813
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C29H35N3O4/c1-5-24-28(26(33)19-21(3)32(24)20-22-11-13-23(35-4)14-12-22)29(34)31-17-15-30(16-18-31)25-9-7-8-10-27(25)36-6-2/h7-14,19H,5-6,15-18,20H2,1-4H3
• InChIKey: VGFUQQQXJWNUCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3150787
• LogD (pH = 7.4): 4.3152957
• Log P: 4.3152986
• 摩尔折射率: 145.5994 cm^3
• 极化性: 54.19596 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.38
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4