N-[(4-methylphenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 437906
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(C(=O)N2C(C)CCCC2)c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCCC1C
• InChI: InChI=1S/C28H32N4O3/c1-20-9-11-22(12-10-20)17-30-27(34)24-18-31(16-13-23-8-3-5-14-29-23)19-25(26(24)33)28(35)32-15-6-4-7-21(32)2/h3,5,8-12,14,18-19,21H,4,6-7,13,15-17H2,1-2H3,(H,30,34)
• InChIKey: RATJYNQJKMIYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(4-methylbenzyl)-5-[(2-methyl-1-piperidinyl)carbonyl]-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1861186
• LogD (pH = 7.4): 3.2181249
• Log P: 3.2185497
• 摩尔折射率: 136.2417 cm^3
• 极化性: 51.85946 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -7.15
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7