1-(butan-2-yl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 423113
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCN(CC2)c2ccc(cc2)F)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C26H29FN4O4/c1-3-18(2)31-16-22(25(33)28-15-21-5-4-14-35-21)24(32)23(17-31)26(34)30-12-10-29(11-13-30)20-8-6-19(27)7-9-20/h4-9,14,16-18H,3,10-13,15H2,1-2H3,(H,28,33)
• InChIKey: NALPOQOVEZQXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-N-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.106248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8490584
• LogD (pH = 7.4): 2.849983
• Log P: 2.8499956
• 摩尔折射率: 130.8541 cm^3
• 极化性: 48.79187 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: 1.19
• LOG S: -6.94
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 6