1-[2-amino-5-(4-methylpiperidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 40387
• 分子式: C14H20N2O
• 平均质量: 232.3214
• 单一同位素质量: 232.15756327
• SMILES: c1(cc(N2CCC(CC2)C)ccc1N)C(=O)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C14H20N2O/c1-10-5-7-16(8-6-10)12-3-4-14(15)13(9-12)11(2)17/h3-4,9-10H,5-8,15H2,1-2H3
• InChIKey: LOBDGMABMHFSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-5-(4-methylpiperidin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-amino-5-(4-methylpiperidin-1-yl)phenyl]ethanone
• 别名: 2'-Amino-5'-(4-methylpiperidin-1-yl)acetophenone; 2-Acetyl-4-(4-methylpiperidin-1-yl)aniline; 1-[2-Amino-5-(4-methylpiperidin-1-yl)phenyl]ethan-1-one; 1-[2-Amino-5-(4-methylpiperidino)phenyl]-1-ethanone

登记号

• CAS号: 886361-39-3
• MDL号: MFCD08276955
• PubChem SID: 162045150
• PubChem CID: 18525976

理论计算性质

• Acid pKa: 16.25235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8319464
• LogD (pH = 7.4): 2.571671
• Log P: 2.5973964
• 摩尔折射率: 72.2804 cm^3
• 极化性: 26.66438 Å^3
• 极化表面积: 46.33 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

• 熔点: 79 - 81 °C; 79-81°C

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%