N-benzyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 368311
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C29H34N4O3/c1-21(2)33-19-25(28(35)30-17-23-9-5-4-6-10-23)27(34)26(20-33)29(36)32-14-12-31(13-15-32)18-24-11-7-8-22(3)16-24/h4-11,16,19-21H,12-15,17-18H2,1-3H3,(H,30,35)
• InChIKey: WOKPSWPWBHEJOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4570346
• LogD (pH = 7.4): 3.4229157
• Log P: 3.471299
• 摩尔折射率: 142.8781 cm^3
• 极化性: 54.36108 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.84
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6