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

• ChemBase编号: 486122
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H33N3O3/c1-5-24-27(26(32)18-21(3)31(24)19-22-10-12-23(34-4)13-11-22)28(33)30-16-14-29(15-17-30)25-9-7-6-8-20(25)2/h6-13,18H,5,14-17,19H2,1-4H3
• InChIKey: IDCNIWWZKPWNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-ethyl-1-(4-methoxybenzyl)-6-methyl-3-{[4-(2-methylphenyl)-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): 4.623873
• LogD (pH = 7.4): 4.629511
• Log P: 4.629583
• 摩尔折射率: 139.4288 cm^3
• 极化性: 51.603287 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -5.02
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4