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

• ChemBase编号: 354548
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H30N4O3/c1-4-22-25(26(32)29-15-13-28(14-16-29)24-7-5-6-12-27-24)23(31)17-19(2)30(22)18-20-8-10-21(33-3)11-9-20/h5-12,17H,4,13-16,18H2,1-3H3
• InChIKey: AVJFJKIEZSFZRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6259103
• LogD (pH = 7.4): 3.451011
• Log P: 3.4929469
• 摩尔折射率: 132.5442 cm^3
• 极化性: 48.937 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -4.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4