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

• ChemBase编号: 407147
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C27H27FN4O3/c1-2-12-29-26(34)23-18-30(17-20-6-4-3-5-7-20)19-24(25(23)33)27(35)32-15-13-31(14-16-32)22-10-8-21(28)9-11-22/h2-11,18-19H,1,12-17H2,(H,29,34)
• InChIKey: TWCBSPHMLBCDJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2241561
• LogD (pH = 7.4): 3.2250817
• Log P: 3.2250934
• 摩尔折射率: 133.9345 cm^3
• 极化性: 49.79479 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -7.32
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7