ethyl 1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 346662
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C29H33N3O4/c1-4-36-29(35)23-12-9-15-31(18-23)28(34)27-25(17-22-11-6-5-10-20(22)2)32(21(3)16-26(27)33)19-24-13-7-8-14-30-24/h5-8,10-11,13-14,16,23H,4,9,12,15,17-19H2,1-3H3
• InChIKey: LIRHRZAQHLVNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[6-methyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7609687
• LogD (pH = 7.4): 3.7781148
• Log P: 3.778338
• 摩尔折射率: 141.5785 cm^3
• 极化性: 53.33373 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -5.45
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6