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

• ChemBase编号: 770379
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC)Cc1ccc(o1)C)C
• InChI: InChI=1S/C27H33N3O4/c1-5-22-26(24(31)17-19(3)30(22)18-21-12-11-20(4)34-21)27(32)29-15-13-28(14-16-29)23-9-7-8-10-25(23)33-6-2/h7-12,17H,5-6,13-16,18H2,1-4H3
• InChIKey: DQCOWLBGALAOGO-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-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]pyridin-4-one
• 别名: 3-{[4-(2-ethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7325583
• LogD (pH = 7.4): 3.7327747
• Log P: 3.7327776
• 摩尔折射率: 136.6768 cm^3
• 极化性: 50.312443 Å^3
• 极化表面积: 66.23 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -5.54
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4