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

• ChemBase编号: 795348
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)NC1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H32N4O3/c1-20-10-12-21(13-11-20)17-30-27(34)24-18-32(16-14-22-7-5-6-15-29-22)19-25(26(24)33)28(35)31-23-8-3-2-4-9-23/h5-7,10-13,15,18-19,23H,2-4,8-9,14,16-17H2,1H3,(H,30,34)(H,31,35)
• InChIKey: FGIKZOGPCYILCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.703726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4947724
• LogD (pH = 7.4): 3.5267782
• Log P: 3.527203
• 摩尔折射率: 135.7984 cm^3
• 极化性: 51.85946 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: 2.42
• LOG S: -8.23
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8