1-cyclopentyl-N3-(1,2-diphenylethyl)-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 720178
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NC(Cc1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccccc1)Cc1ccccc1)C1CCCC1
• InChI: InChI=1S/C28H31N3O3/c1-2-29-27(33)23-18-31(22-15-9-10-16-22)19-24(26(23)32)28(34)30-25(21-13-7-4-8-14-21)17-20-11-5-3-6-12-20/h3-8,11-14,18-19,22,25H,2,9-10,15-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: INZHPCBNJSPHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-(1,2-diphenylethyl)-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-(1,2-diphenylethyl)-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-(1,2-diphenylethyl)-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.831579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.173637
• LogD (pH = 7.4): 4.173637
• Log P: 4.173637
• 摩尔折射率: 133.3097 cm^3
• 极化性: 51.071316 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -7.88
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7