ethyl 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 676940
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccnn1C)Cc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-4-27-20(26)21(14-17-9-6-5-8-16(17)2)11-7-13-24(15-21)19(25)18-10-12-22-23(18)3/h5-6,8-10,12H,4,7,11,13-15H2,1-3H3
• InChIKey: SPQQKZJWCUWIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9986129
• LogD (pH = 7.4): 2.9986277
• Log P: 2.998628
• 摩尔折射率: 115.6945 cm^3
• 极化性: 39.71371 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.32
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4