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

• ChemBase编号: 35510
• 分子式: C14H22N2
• 平均质量: 218.33788
• 单一同位素质量: 218.17829871
• SMILES: N1(c2ccc(cc2)CNC)C(C)CCCC1
• Canonical SMILES: CNCc1ccc(cc1)N1CCCCC1C
• InChI: InChI=1S/C14H22N2/c1-12-5-3-4-10-16(12)14-8-6-13(7-9-14)11-15-2/h6-9,12,15H,3-5,10-11H2,1-2H3
• InChIKey: GVLPZFULNVJERP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11630593
• PubChem SID: 160998817
• PubChem CID: 25219702

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.41881964
• LogD (pH = 7.4): 0.55549353
• Log P: 2.9065797
• 摩尔折射率: 70.2954 cm^3
• 极化性: 27.04018 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false