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

• ChemBase编号: 702641
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(c(OC)ccc1)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C26H33N3O5/c1-33-22-12-8-9-18(24(22)34-2)15-27-25(31)20-16-29(19-10-4-5-11-19)17-21(23(20)30)26(32)28-13-6-3-7-14-28/h8-9,12,16-17,19H,3-7,10-11,13-15H2,1-2H3,(H,27,31)
• InChIKey: LCYZKJGGZIICAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.956752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5026267
• LogD (pH = 7.4): 2.5026274
• Log P: 2.5026274
• 摩尔折射率: 129.4884 cm^3
• 极化性: 49.489784 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.39
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5