5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 430213
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C28H32N4O4/c1-5-11-29-27(34)23-17-30(16-22-10-9-20(3)36-22)18-24(26(23)33)28(35)32-14-12-31(13-15-32)25-8-6-7-19(2)21(25)4/h5-10,17-18H,1,11-16H2,2-4H3,(H,29,34)
• InChIKey: DMEKEOYORIHNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-5-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.764251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3607247
• LogD (pH = 7.4): 3.3689365
• Log P: 3.3690422
• 摩尔折射率: 141.3411 cm^3
• 极化性: 52.29594 Å^3
• 极化表面积: 86.1 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: 1
• Log P: 1.33
• LOG S: -7.07
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 7