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

• ChemBase编号: 466251
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-4-23-25(24(30)16-19(2)29(23)18-22-11-10-20(3)32-22)26(31)28-14-12-27(13-15-28)17-21-8-6-5-7-9-21/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: SUSJCVVXZCZUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]pyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-ethyl-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): 2.4095492
• LogD (pH = 7.4): 3.3248878
• Log P: 3.366994
• 摩尔折射率: 129.5791 cm^3
• 极化性: 48.173664 Å^3
• 极化表面积: 57.0 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: 2.59
• LOG S: -3.76
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 5