N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 747008
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCc1ccncc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCCCc1ccncc1
• InChI: InChI=1S/C25H34N4O3/c1-25(2,3)28-24(32)21-17-29(19-9-5-4-6-10-19)16-20(22(21)30)23(31)27-13-7-8-18-11-14-26-15-12-18/h11-12,14-17,19H,4-10,13H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: KJULMAPUYLFACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-cyclohexyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-4-oxo-N'-[3-(4-pyridinyl)propyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.976838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6413128
• LogD (pH = 7.4): 2.75627
• Log P: 2.7580135
• 摩尔折射率: 125.129 cm^3
• 极化性: 47.947945 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -7.24
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8