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

• ChemBase编号: 350569
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1nc2c([nH]1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H31N5O3/c1-17(24-28-21-11-5-6-12-22(21)29-24)27-25(33)19-15-31(18-9-3-4-10-18)16-20(23(19)32)26(34)30-13-7-2-8-14-30/h5-6,11-12,15-18H,2-4,7-10,13-14H2,1H3,(H,27,33)(H,28,29)
• InChIKey: PTVUYVLMMWUNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.389859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6366053
• LogD (pH = 7.4): 2.7445366
• Log P: 2.7461588
• 摩尔折射率: 129.2934 cm^3
• 极化性: 50.587723 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -7.27
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5