N-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 561390
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C28H31FN4O3/c1-20(2)33-18-24(27(35)30-16-21-7-4-3-5-8-21)26(34)25(19-33)28(36)32-13-11-31(12-14-32)17-22-9-6-10-23(29)15-22/h3-10,15,18-20H,11-14,16-17H2,1-2H3,(H,30,35)
• InChIKey: KECUMYUZFXQCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.119509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.719363
• LogD (pH = 7.4): 3.0929585
• Log P: 3.1005795
• 摩尔折射率: 138.0533 cm^3
• 极化性: 52.254272 Å^3
• 极化表面积: 72.96 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: 2.42
• LOG S: -5.66
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6