1-cyclopentyl-5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 565083
• 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)C1CCCC1)C(=O)NCC=C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C27H34N4O3/c1-4-11-28-26(33)22-17-31(21-7-5-6-8-21)18-23(25(22)32)27(34)30-14-12-29(13-15-30)24-10-9-19(2)16-20(24)3/h4,9-10,16-18,21H,1,5-8,11-15H2,2-3H3,(H,28,33)
• InChIKey: PMELUQWLNLJSRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7244341
• LogD (pH = 7.4): 3.7392704
• Log P: 3.739463
• 摩尔折射率: 135.6011 cm^3
• 极化性: 50.703327 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: 1.6
• LOG S: -7.47
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6