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

• ChemBase编号: 526632
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC)Cc1ccccc1OC)C
• InChI: InChI=1S/C28H33N3O4/c1-5-24-27(25(32)18-20(2)31(24)19-21-8-6-7-9-26(21)35-4)28(33)30-16-14-29(15-17-30)22-10-12-23(34-3)13-11-22/h6-13,18H,5,14-17,19H2,1-4H3
• InChIKey: LLISOVFKTSLOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-6-methylpyridin-4-one
• 别名: 2-ethyl-1-(2-methoxybenzyl)-3-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-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): 3.9453235
• LogD (pH = 7.4): 3.958322
• Log P: 3.9584904
• 摩尔折射率: 140.8508 cm^3
• 极化性: 52.352608 Å^3
• 极化表面积: 62.32 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: 1.75
• LOG S: -4.62
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4