5-[4-(3-chlorophenyl)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: 621804
• 分子式: C26H27ClN4O4
• 平均质量: 494.96998
• 单一同位素质量: 494.17208304
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H27ClN4O4/c1-3-9-28-25(33)22-16-29(15-21-8-7-18(2)35-21)17-23(24(22)32)26(34)31-12-10-30(11-13-31)20-6-4-5-19(27)14-20/h3-8,14,16-17H,1,9-13,15H2,2H3,(H,28,33)
• InChIKey: IKFFVETYJRDPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)-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: 14.749563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.946194
• LogD (pH = 7.4): 2.9462435
• Log P: 2.946244
• 摩尔折射率: 136.0635 cm^3
• 极化性: 50.664497 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: 1.26
• LOG S: -6.78
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 7