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

• ChemBase编号: 75956
• 分子式: C14H22N2
• 平均质量: 218.33788
• 单一同位素质量: 218.17829871
• SMILES: NCc1cc(ccc1)CN1CCC(CC1)C
• Canonical SMILES: NCc1cccc(c1)CN1CCC(CC1)C
• InChI: InChI=1S/C14H22N2/c1-12-5-7-16(8-6-12)11-14-4-2-3-13(9-14)10-15/h2-4,9,12H,5-8,10-11,15H2,1H3
• InChIKey: ZULQRDYUOOXCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC传统名: {3-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine
• 别名: {3-[(4-methylpiperidino)methyl]phenyl}methanamine; 3-[(4-Methylpiperidin-1-yl)methyl]benzylamine 97%; {3-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine

登记号

• CAS号: 690632-06-5
• MDL号: MFCD05865121
• PubChem SID: 162040874
• PubChem CID: 2794679

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.111188
• LogD (pH = 7.4): -1.6971238
• Log P: 2.1777964
• 摩尔折射率: 69.7647 cm^3
• 极化性: 27.442194 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

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%; 97%