N-tert-butyl-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 749298
• 分子式: C24H31ClN4O3
• 平均质量: 458.98094
• 单一同位素质量: 458.20846855
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C24H31ClN4O3/c1-16(2)29-14-17(22(31)26-24(3,4)5)21(30)18(15-29)23(32)28-12-10-27(11-13-28)20-9-7-6-8-19(20)25/h6-9,14-16H,10-13H2,1-5H3,(H,26,31)
• InChIKey: HRKUZTYXWAJNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.148893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.058052
• LogD (pH = 7.4): 3.0580559
• Log P: 3.0580559
• 摩尔折射率: 127.7206 cm^3
• 极化性: 48.192837 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -6.67
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4