1-[(3-methoxyphenyl)methyl]piperazine; trifluoroacetic acid

• ChemBase编号: 144357
• 分子式: C14H19F3N2O3
• 平均质量: 320.3074696
• 单一同位素质量: 320.13477714
• SMILES: COc1cccc(c1)CN1CCNCC1.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.COc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2O.C2HF3O2/c1-15-12-4-2-3-11(9-12)10-14-7-5-13-6-8-14;3-2(4,5)1(6)7/h2-4,9,13H,5-8,10H2,1H3;(H,6,7)
• InChIKey: JQCOHMMLLNTWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]piperazine; trifluoroacetic acid
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]piperazine; trifluoroacetic acid
• 别名: 1-(3-Methoxybenzyl)piperazine trifluoroacetate salt

登记号

• MDL号: MFCD02052151
• PubChem SID: 162238572
• PubChem CID: 2874814

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9469298
• LogD (pH = 7.4): -0.61699885
• Log P: 1.221043
• 摩尔折射率: 61.8193 cm^3
• 极化性: 24.388504 Å^3
• 极化表面积: 24.5 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

• Empirical Formula (Hill Notation): C14H19F3N2O3

详细说明

Sigma Aldrich - CBR01076

Analysis Note
may contain up to 2.5 eq trifluoroacetate
Other Notes
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