2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 604066
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H28FN3O3/c1-4-21-24(23(30)15-17(2)29(21)16-19-10-9-18(3)32-19)25(31)28-13-11-27(12-14-28)22-8-6-5-7-20(22)26/h5-10,15H,4,11-14,16H2,1-3H3
• InChIKey: LCQGIXIZAKRSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-[(5-methylfuran-2-yl)methyl]pyridin-4-one
• 别名: 2-ethyl-3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-1-[(5-methyl-2-furyl)methyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6763415
• LogD (pH = 7.4): 3.6763427
• Log P: 3.6763427
• 摩尔折射率: 125.6814 cm^3
• 极化性: 45.627365 Å^3
• 极化表面积: 57.0 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -5.3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 4