tert-butyl 4-[(2-fluoro-4-nitrophenyl)(methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 96812
• 分子式: C17H24FN3O4
• 平均质量: 353.3885632
• 单一同位素质量: 353.17508448
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)N(c1ccc(cc1F)[N+](=O)[O-])C
• Canonical SMILES: O=C(N1CCC(CC1)N(c1ccc(cc1F)[N+](=O)[O-])C)OC(C)(C)C
• InChI: InChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-9-7-12(8-10-20)19(4)15-6-5-13(21(23)24)11-14(15)18/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: VYHLFVMKERYCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(2-fluoro-4-nitrophenyl)(methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(2-fluoro-4-nitrophenyl)(methyl)amino]piperidine-1-carboxylate
• 别名: tert-Butyl 4-[(2-fluoro-4-nitrophenyl)(methyl)amino]piperidine-1-carboxylate; 4-[(2-Fluoro-4-nitrophenyl)(methyl)amino]piperidine, N1-BOC protected

登记号

• MDL号: MFCD09952120
• PubChem SID: 162083458
• PubChem CID: 26985630

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0909271
• LogD (pH = 7.4): 3.0909271
• Log P: 3.0909271
• 摩尔折射率: 93.1792 cm^3
• 极化性: 34.52841 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant