N-(1-benzylpiperidin-4-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 366616
• 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)NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c34-27-25(28(35)30-23-13-17-31(18-14-23)19-22-9-3-1-4-10-22)20-33(24-11-5-6-12-24)21-26(27)29(36)32-15-7-2-8-16-32/h1,3-4,9-10,20-21,23-24H,2,5-8,11-19H2,(H,30,35)
• InChIKey: RBFMKGNSBPLXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.35249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4211269
• LogD (pH = 7.4): 2.1796756
• Log P: 2.844776
• 摩尔折射率: 142.0131 cm^3
• 极化性: 54.436943 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.83
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6