N-benzyl-N-butyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 708238
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(Cc1ccccc1)CCCC)C(=O)N1CCCCC1
• Canonical SMILES: CCCCN(C(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C28H37N3O3/c1-2-3-16-30(19-22-12-6-4-7-13-22)28(34)25-21-31(23-14-8-9-15-23)20-24(26(25)32)27(33)29-17-10-5-11-18-29/h4,6-7,12-13,20-21,23H,2-3,5,8-11,14-19H2,1H3
• InChIKey: JTJPFUOEVOZIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.365544
• LogD (pH = 7.4): 4.365545
• Log P: 4.365545
• 摩尔折射率: 135.3323 cm^3
• 极化性: 51.796757 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -5.5
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6