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

• ChemBase编号: 521398
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: c1(c(=O)c(cn(c1)C1CC1)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)C1CC1
• InChI: InChI=1S/C28H29FN4O3/c29-22-8-4-7-21(15-22)17-31-11-13-32(14-12-31)28(36)25-19-33(23-9-10-23)18-24(26(25)34)27(35)30-16-20-5-2-1-3-6-20/h1-8,15,18-19,23H,9-14,16-17H2,(H,30,35)
• InChIKey: ZCZUNMXEIYKKCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.039986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4115446
• LogD (pH = 7.4): 2.78514
• Log P: 2.792761
• 摩尔折射率: 136.0971 cm^3
• 极化性: 51.530586 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: 1.93
• LOG S: -5.7
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7