1-cyclopentyl-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 411571
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c32-25-22(26(33)28-16-20-15-24(35-29-20)19-9-3-1-4-10-19)17-31(21-11-5-6-12-21)18-23(25)27(34)30-13-7-2-8-14-30/h1,3-4,9-10,15,17-18,21H,2,5-8,11-14,16H2,(H,28,33)
• InChIKey: VFXUFYOZXGBLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-4-oxo-N-[(5-phenyl-3-isoxazolyl)methyl]-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.407753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8312125
• LogD (pH = 7.4): 2.8312132
• Log P: 2.8312137
• 摩尔折射率: 132.4955 cm^3
• 极化性: 51.369198 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -7.0
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6