1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 642245
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C27H37N5O3/c1-20(2)29-26(34)23-18-31(17-21-6-4-3-5-7-21)19-24(25(23)33)27(35)32-14-12-30(13-15-32)16-22-8-10-28-11-9-22/h8-11,18-21H,3-7,12-17H2,1-2H3,(H,29,34)
• InChIKey: XEEOYRXXGWHTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.303018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6181661
• LogD (pH = 7.4): 2.1179132
• Log P: 2.1300151
• 摩尔折射率: 136.8124 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.03
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6