{4-[(2-methylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase编号: 257965
• 分子式: C14H22N2
• 平均质量: 218.33788
• 单一同位素质量: 218.17829871
• SMILES: N1(Cc2ccc(cc2)CN)C(C)CCCC1
• Canonical SMILES: NCc1ccc(cc1)CN1CCCCC1C
• InChI: InChI=1S/C14H22N2/c1-12-4-2-3-9-16(12)11-14-7-5-13(10-15)6-8-14/h5-8,12H,2-4,9-11,15H2,1H3
• InChIKey: ISQZMUGCUSTZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-methylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC传统名: {4-[(2-methylpiperidin-1-yl)methyl]phenyl}methanamine
• 别名: 1-{4-[(2-methylpiperidin-1-yl)methyl]phenyl}methanamine

登记号

• MDL号: MFCD08442392
• PubChem SID: 164313875
• PubChem CID: 16769219

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.0343046
• LogD (pH = 7.4): -1.7510691
• Log P: 2.307352
• 摩尔折射率: 69.6349 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%