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

• ChemBase编号: 587276
• 分子式: C24H26FN3O2S
• 平均质量: 439.5455432
• 单一同位素质量: 439.17297631
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O2S/c1-3-21-23(22(29)15-17(2)28(21)16-20-5-4-14-31-20)24(30)27-12-10-26(11-13-27)19-8-6-18(25)7-9-19/h4-9,14-15H,3,10-13,16H2,1-2H3
• InChIKey: OBILSTQKLSKTJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.328479
• LogD (pH = 7.4): 4.3294044
• Log P: 4.3294163
• 摩尔折射率: 125.0307 cm^3
• 极化性: 45.647537 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.77
• LOG S: -6.27
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4