N-(cyclohexylmethyl)-1-cyclopropyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 674351
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C27H33FN4O3/c28-20-6-8-21(9-7-20)30-12-14-31(15-13-30)27(35)24-18-32(22-10-11-22)17-23(25(24)33)26(34)29-16-19-4-2-1-3-5-19/h6-9,17-19,22H,1-5,10-16H2,(H,29,34)
• InChIKey: QALAGDBQFZJDOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.314996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.348281
• LogD (pH = 7.4): 3.3492064
• Log P: 3.3492184
• 摩尔折射率: 133.1154 cm^3
• 极化性: 50.058514 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -8.21
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6