1-cyclopentyl-4-oxo-N-(2-phenylethyl)-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 774000
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCCc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-23-21(24(30)26-14-13-19-9-3-1-4-10-19)17-28(20-11-5-6-12-20)18-22(23)25(31)27-15-7-2-8-16-27/h1,3-4,9-10,17-18,20H,2,5-8,11-16H2,(H,26,30)
• InChIKey: VBCKXVDKUZLZEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1066303
• LogD (pH = 7.4): 3.106631
• Log P: 3.106631
• 摩尔折射率: 121.317 cm^3
• 极化性: 46.27471 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.65
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6