1-benzyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 660698
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C27H26N4O4/c1-2-13-28-26(34)22-17-29(16-20-9-5-3-6-10-20)18-23(25(22)33)27(35)30-14-15-31(24(32)19-30)21-11-7-4-8-12-21/h2-12,17-18H,1,13-16,19H2,(H,28,34)
• InChIKey: UYRJBEWPLONVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-benzyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.20735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9489777
• LogD (pH = 7.4): 1.948978
• Log P: 1.948978
• 摩尔折射率: 132.6783 cm^3
• 极化性: 50.189545 Å^3
• 极化表面积: 90.03 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: 1.85
• LOG S: -5.37
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 7