1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 716943
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1ccc(n2nccc2)cc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H31N5O3/c33-25-23(26(34)28-17-20-9-11-22(12-10-20)32-16-6-13-29-32)18-31(21-7-2-3-8-21)19-24(25)27(35)30-14-4-1-5-15-30/h6,9-13,16,18-19,21H,1-5,7-8,14-15,17H2,(H,28,34)
• InChIKey: ZIBMTCLQZVVSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.076995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9037306
• LogD (pH = 7.4): 2.9037876
• Log P: 2.9037883
• 摩尔折射率: 134.9237 cm^3
• 极化性: 51.507305 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -7.37
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6