{1-[(4-methylphenyl)methyl]piperidin-4-yl}methanamine

• ChemBase编号: 271629
• 分子式: C14H22N2
• 平均质量: 218.33788
• 单一同位素质量: 218.17829871
• SMILES: N1(Cc2ccc(cc2)C)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H22N2/c1-12-2-4-14(5-3-12)11-16-8-6-13(10-15)7-9-16/h2-5,13H,6-11,15H2,1H3
• InChIKey: JHJSPOWOZORBLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07365304
• PubChem SID: 164327539
• PubChem CID: 24274891

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.282747
• LogD (pH = 7.4): -2.5126836
• Log P: 2.0998425
• 摩尔折射率: 69.8417 cm^3
• 极化性: 27.365921 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): 2.3

产品相关信息

• 纯度: 95%