N-benzyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 543845
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C27H31N5O3/c1-19(2)32-17-22(26(34)28-16-21-9-5-4-6-10-21)25(33)23(18-32)27(35)31-14-12-30(13-15-31)24-11-7-8-20(3)29-24/h4-11,17-19H,12-16H2,1-3H3,(H,28,34)
• InChIKey: DHVPPHDURMBPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.07597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1221874
• LogD (pH = 7.4): 2.4272165
• Log P: 2.63268
• 摩尔折射率: 136.4709 cm^3
• 极化性: 51.238907 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -7.2
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5