{2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase编号: 258865
• 分子式: C15H24N2
• 平均质量: 232.36446
• 单一同位素质量: 232.19394878
• SMILES: N1(Cc2c(CN)cccc2)CC(CC(C1)C)C
• Canonical SMILES: NCc1ccccc1CN1CC(C)CC(C1)C
• InChI: InChI=1S/C15H24N2/c1-12-7-13(2)10-17(9-12)11-15-6-4-3-5-14(15)8-16/h3-6,12-13H,7-11,16H2,1-2H3
• InChIKey: DFPKKVOOAFAELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC传统名: {2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine
• 别名: {2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl}methanamine

登记号

• MDL号: MFCD08444585
• PubChem SID: 164314775
• PubChem CID: 16228065

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.6555831
• LogD (pH = 7.4): -1.4123263
• Log P: 2.6207228
• 摩尔折射率: 74.1593 cm^3
• 极化性: 29.2892 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): 3.109

产品相关信息

• 纯度: 95%