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

• ChemBase编号: 821853
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H28ClN3O3/c1-4-22-24(23(30)14-17(2)29(22)16-21-9-8-18(3)32-21)25(31)28-12-10-27(11-13-28)20-7-5-6-19(26)15-20/h5-9,14-15H,4,10-13,16H2,1-3H3
• InChIKey: BGAAOCZMQQHTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]pyridin-4-one
• 别名: 3-{[4-(3-chlorophenyl)-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): 4.137635
• LogD (pH = 7.4): 4.137685
• Log P: 4.137686
• 摩尔折射率: 130.2698 cm^3
• 极化性: 47.82612 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: 2.37
• LOG S: -5.94
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 4