[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine dihydrochloride

• ChemBase编号: 15834
• 分子式: C16H28Cl2N2O
• 平均质量: 335.31232
• 单一同位素质量: 334.15786889
• SMILES: C1(CCN(CC1)C)CNCCc1ccc(cc1)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)CCNCC1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C16H26N2O.2ClH/c1-18-11-8-15(9-12-18)13-17-10-7-14-3-5-16(19-2)6-4-14;;/h3-6,15,17H,7-13H2,1-2H3;2*1H
• InChIKey: OCPZWROLTULTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine dihydrochloride
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine dihydrochloride
• 别名: [2-(4-Methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine dihydrochloride

登记号

• MDL号: MFCD06800943
• PubChem SID: 160979141
• PubChem CID: 45075078

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.427786
• LogD (pH = 7.4): -2.6685643
• Log P: 2.1499915
• 摩尔折射率: 80.7933 cm^3
• 极化性: 31.694683 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 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