tert-butyl 3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

• ChemBase编号: 281366
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(=O)(N1CC(C(c2c(C(F)(F)F)cccc2)CC1)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1ccccc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-8-12(14(21)10-22)11-6-4-5-7-13(11)17(18,19)20/h4-7,12,14H,8-10,21H2,1-3H3
• InChIKey: JBMIHQFELZMTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• 别名: tert-butyl 3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

登记号

• MDL号: MFCD08751896
• PubChem SID: 180666897
• PubChem CID: 43811006

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24504037
• LogD (pH = 7.4): 1.5942328
• Log P: 3.1355207
• 摩尔折射率: 85.3898 cm^3
• 极化性: 32.507145 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.125

产品相关信息

• 纯度: 95%