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

• ChemBase编号: 726329
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H29N3O3S/c1-4-22-24(23(29)16-18(2)28(22)17-21-6-5-15-32-21)25(30)27-13-11-26(12-14-27)19-7-9-20(31-3)10-8-19/h5-10,15-16H,4,11-14,17H2,1-3H3
• InChIKey: GHMQVAVHWUUYLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0158763
• LogD (pH = 7.4): 4.028875
• Log P: 4.029043
• 摩尔折射率: 131.2775 cm^3
• 极化性: 48.492634 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: 1.48
• LOG S: -4.86
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4