{4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase编号: 257857
• 分子式: C14H22N2
• 平均质量: 218.33788
• 单一同位素质量: 218.17829871
• SMILES: N1(Cc2ccc(cc2)CN)CC(CCC1)C
• Canonical SMILES: NCc1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C14H22N2/c1-12-3-2-8-16(10-12)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8-11,15H2,1H3
• InChIKey: NVPRDRGHQMCFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC传统名: {4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine
• 别名: 1-{4-[(3-methylpiperidin-1-yl)methyl]phenyl}methanamine

登记号

• MDL号: MFCD08444579
• PubChem SID: 164313767
• PubChem CID: 16228061

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.0884953
• LogD (pH = 7.4): -1.8112607
• Log P: 2.25575
• 摩尔折射率: 69.6877 cm^3
• 极化性: 27.442192 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.64

产品相关信息

• 纯度: 95%