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

• ChemBase编号: 787127
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1c(Cl)cccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C25H30ClN3O3/c1-17(19-11-5-6-12-22(19)26)27-24(31)20-15-29(18-9-3-4-10-18)16-21(23(20)30)25(32)28-13-7-2-8-14-28/h5-6,11-12,15-18H,2-4,7-10,13-14H2,1H3,(H,27,31)
• InChIKey: UDXJVFZIFIWYSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.463165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.838589
• LogD (pH = 7.4): 3.8385892
• Log P: 3.8385897
• 摩尔折射率: 125.7856 cm^3
• 极化性: 48.154312 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.95
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5