N-tert-butyl-1-cyclohexyl-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 634691
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C27H37N5O3/c1-27(2,3)29-25(34)22-18-32(21-7-5-4-6-8-21)19-23(24(22)33)26(35)31-15-13-30(14-16-31)17-20-9-11-28-12-10-20/h9-12,18-19,21H,4-8,13-17H2,1-3H3,(H,29,34)
• InChIKey: JEKWKVNFCCKLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-cyclohexyl-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-cyclohexyl-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.58373
• LogD (pH = 7.4): 2.083477
• Log P: 2.0955791
• 摩尔折射率: 136.7198 cm^3
• 极化性: 52.42786 Å^3
• 极化表面积: 85.85 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: 1.24
• LOG S: -4.73
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6