N-(butan-2-yl)-1-cyclopentyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 705601
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C1CCCC1)C
• InChI: InChI=1S/C29H38N4O3/c1-3-22(2)30-28(35)25-20-33(24-13-7-8-14-24)21-26(27(25)34)29(36)32-18-16-31(17-19-32)15-9-12-23-10-5-4-6-11-23/h4-6,9-12,20-22,24H,3,7-8,13-19H2,1-2H3,(H,30,35)/b12-9+
• InChIKey: AGRCEXGSDUTCFW-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-cyclopentyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-N-(sec-butyl)pyridine-3-carboxamide
• 别名: N-(sec-butyl)-1-cyclopentyl-4-oxo-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1837838
• LogD (pH = 7.4): 3.7073863
• Log P: 3.7205443
• 摩尔折射率: 144.4801 cm^3
• 极化性: 55.00102 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.23
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7