1-cyclopentyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 852635
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1ccc(cc1)C)c1ccncc1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C30H34N4O3/c1-21-9-11-22(12-10-21)27(23-13-15-31-16-14-23)32-29(36)25-19-34(24-7-3-4-8-24)20-26(28(25)35)30(37)33-17-5-2-6-18-33/h9-16,19-20,24,27H,2-8,17-18H2,1H3,(H,32,36)
• InChIKey: AWUCYPVIJMWZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(4-methylphenyl)(4-pyridinyl)methyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.867713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7916768
• LogD (pH = 7.4): 3.8963952
• Log P: 3.897959
• 摩尔折射率: 143.7291 cm^3
• 极化性: 54.884834 Å^3
• 极化表面积: 82.61 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: 2.0
• LOG S: -7.66
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6