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

• ChemBase编号: 736967
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC)Cc1cccs1)C
• InChI: InChI=1S/C26H31N3O3S/c1-4-21-25(23(30)17-19(3)29(21)18-20-9-8-16-33-20)26(31)28-14-12-27(13-15-28)22-10-6-7-11-24(22)32-5-2/h6-11,16-17H,4-5,12-15,18H2,1-3H3
• InChIKey: WHGGAYCUPVFQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 3-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-2-ethyl-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): 4.3856316
• LogD (pH = 7.4): 4.385848
• Log P: 4.385851
• 摩尔折射率: 136.0261 cm^3
• 极化性: 50.334225 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -5.52
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4