ethyl 4-[(3-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 548910
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cnc(cn1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O3/c1-3-28-20(27)21(12-16-5-4-6-17(22)11-16)7-9-25(10-8-21)19(26)18-14-23-15(2)13-24-18/h4-6,11,13-14H,3,7-10,12H2,1-2H3
• InChIKey: JYNOMOBKXISTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.206014
• LogD (pH = 7.4): 2.2060153
• Log P: 2.2060153
• 摩尔折射率: 102.1485 cm^3
• 极化性: 39.052807 Å^3
• 极化表面积: 72.39 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: 1.86
• LOG S: -4.14
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4