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

• ChemBase编号: 792736
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C29H34N4O3/c1-3-24-9-5-7-16-33(24)29(36)26-20-32(17-14-23-8-4-6-15-30-23)19-25(27(26)34)28(35)31-18-22-12-10-21(2)11-13-22/h4,6,8,10-13,15,19-20,24H,3,5,7,9,14,16-18H2,1-2H3,(H,31,35)
• InChIKey: YMSLUXKPYOYUMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1072645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7086406
• LogD (pH = 7.4): 3.740647
• Log P: 3.7410722
• 摩尔折射率: 140.7657 cm^3
• 极化性: 53.70091 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.33
• LOG S: -7.51
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7