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

• ChemBase编号: 96813
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)N(c1ccc(cc1F)N)C
• Canonical SMILES: Nc1ccc(c(c1)F)N(C1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H26FN3O2/c1-17(2,3)23-16(22)21-9-7-13(8-10-21)20(4)15-6-5-12(19)11-14(15)18/h5-6,11,13H,7-10,19H2,1-4H3
• InChIKey: GLWDHLXFHIJYCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09952121
• PubChem SID: 162083459
• PubChem CID: 26985632

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.221591
• LogD (pH = 7.4): 2.3205948
• Log P: 2.322017
• 摩尔折射率: 90.5549 cm^3
• 极化性: 33.72202 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant