{1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methanamine

• ChemBase编号: 15799
• 分子式: C14H21FN2
• 平均质量: 236.3283432
• 单一同位素质量: 236.1688769
• SMILES: C(CN1CC(CCC1)CN)c1cccc(c1)F
• Canonical SMILES: NCC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C14H21FN2/c15-14-5-1-3-12(9-14)6-8-17-7-2-4-13(10-16)11-17/h1,3,5,9,13H,2,4,6-8,10-11,16H2
• InChIKey: QJIDWZVKZQJZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methanamine
• IUPAC传统名: {1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methanamine
• 别名: ({1-[2-(3-Fluorophenyl)ethyl]piperidin-3-yl}-methyl)amine

登记号

• MDL号: MFCD06800765
• PubChem SID: 160979106
• PubChem CID: 23004753

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.456104
• LogD (pH = 7.4): -1.269045
• Log P: 2.059341
• 摩尔折射率: 69.6731 cm^3
• 极化性: 26.957544 Å^3
• 极化表面积: 29.26 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
• TSCA收录: false