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

• ChemBase编号: 687901
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-3-15(2)22-20(26)17-13-24(16-9-5-6-10-16)14-18(19(17)25)21(27)23-11-7-4-8-12-23/h13-16H,3-12H2,1-2H3,(H,22,26)
• InChIKey: HIAMNNDSFWFFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3894012
• LogD (pH = 7.4): 2.3894022
• Log P: 2.3894022
• 摩尔折射率: 105.6408 cm^3
• 极化性: 40.373936 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: 1.05
• LOG S: -5.31
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4