ethyl 1-(5-methylpyrazine-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 669394
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-28-21(27)22(10-9-18-7-5-4-6-8-18)11-13-25(14-12-22)20(26)19-16-23-17(2)15-24-19/h4-8,15-16H,3,9-14H2,1-2H3
• InChIKey: SNCNZGKBKIDTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methylpyrazine-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methylpyrazine-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-2-pyrazinyl)carbonyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5078807
• LogD (pH = 7.4): 2.507882
• Log P: 2.507882
• 摩尔折射率: 106.5331 cm^3
• 极化性: 41.191807 Å^3
• 极化表面积: 72.39 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: 2.1
• LOG S: -4.94
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5