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

• ChemBase编号: 339802
• 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(c1ccc(cc1)Cl)C)C(=O)N1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)C(NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C25H30ClN3O3/c1-17(18-9-11-19(26)12-10-18)27-24(31)21-15-29(20-7-3-4-8-20)16-22(23(21)30)25(32)28-13-5-2-6-14-28/h9-12,15-17,20H,2-8,13-14H2,1H3,(H,27,31)
• InChIKey: SFMPEAHPVJINRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.54288
• 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: 48.14941 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: -7.18
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5