1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[2-(pyridin-4-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 636029
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)NCCc1ccncc1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C23H30N4O3/c1-2-25-22(29)19-15-27(14-18-6-4-3-5-7-18)16-20(21(19)28)23(30)26-13-10-17-8-11-24-12-9-17/h8-9,11-12,15-16,18H,2-7,10,13-14H2,1H3,(H,25,29)(H,26,30)
• InChIKey: KIFLEQQQSXRQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[2-(pyridin-4-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[2-(pyridin-4-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-N'-[2-(4-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.942999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8150105
• LogD (pH = 7.4): 1.9295696
• Log P: 1.9313058
• 摩尔折射率: 116.2018 cm^3
• 极化性: 44.26889 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: 1.1
• LOG S: -6.12
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7