1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 832055
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O3/c1-2-13-28-26(33)23-19-29(18-21-9-5-3-6-10-21)20-24(25(23)32)27(34)31-16-14-30(15-17-31)22-11-7-4-8-12-22/h2-3,5-6,9-10,19-20,22H,1,4,7-8,11-18H2,(H,28,33)
• InChIKey: ZDAHZPRYSYTMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(4-cyclohexylpiperazine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-benzyl-5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.115999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96348554
• LogD (pH = 7.4): 2.6153712
• Log P: 2.9905417
• 摩尔折射率: 134.2338 cm^3
• 极化性: 51.24075 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: 1.91
• LOG S: -4.95
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7