1-benzyl-3-methylpiperazine

• ChemBase编号: 51061
• 分子式: C12H18N2
• 平均质量: 190.28472
• 单一同位素质量: 190.14699859
• SMILES: N1(CCNC(C1)C)Cc1ccccc1
• Canonical SMILES: CC1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
• InChIKey: QOFUDSPYJDXBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methylpiperazine
• IUPAC传统名: 1-benzyl-3-methylpiperazine
• 别名: alpha-(3-Methylpiperazin-1-yl)toluene; 1-Benzyl-3-methylpiperazine; N-1-Benzyl-3-methylpiperazine; 3-Methyl-1-(phenylmethyl)-piperazine; 1-Benzyl-3-methyl-piperazine; 3-Methyl-1-(phenylmethyl)piperazine; 3-Methyl-1-benzyl-piperazine

登记号

• CAS号: 3138-90-7
• MDL号: MFCD01570796
• PubChem SID: 162055824
• PubChem CID: 2727520

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6043661
• LogD (pH = 7.4): -0.28553608
• Log P: 1.7952893
• 摩尔折射率: 59.7749 cm^3
• 极化性: 23.75333 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Crystals
• 沸点: 92°C
• 疏水性(logP): 2.394

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%

详细说明

Apollo Scientific Ltd - OR16022

Racemic mixture

Toronto Research Chemicals - M292840

Piperazine derivative used in the preparation of piperazinylpyrimidines as tranquilizers.