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

• ChemBase编号: 801334
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)F
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccc(cc1)F)OC(C)(C)C
• InChI: InChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3
• InChIKey: GHMYVSNELKFYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
• 别名: TERT-BUTYL 4-(4-FLUOROBENZYL)PIPERIDINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9487743
• LogD (pH = 7.4): 3.9487743
• Log P: 3.9487743
• 摩尔折射率: 81.2915 cm^3
• 极化性: 31.341198 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%