ethyl 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 631458
• 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)(CCc3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccnn1C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-3-27-20(26)21(13-10-17-8-5-4-6-9-17)12-7-15-24(16-21)19(25)18-11-14-22-23(18)2/h4-6,8-9,11,14H,3,7,10,12-13,15-16H2,1-2H3
• InChIKey: LYPPZGBFNGQZRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9297602
• LogD (pH = 7.4): 2.929775
• Log P: 2.9297752
• 摩尔折射率: 115.2543 cm^3
• 极化性: 39.790024 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.21
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5