(pyridin-4-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine hydrochloride

• ChemBase编号: 14078
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: c1(c(c(cc(c1)CNCc1ccncc1)OC)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCc2ccncc2)cc(c1OC)OC.Cl
• InChI: InChI=1S/C16H20N2O3.ClH/c1-19-14-8-13(9-15(20-2)16(14)21-3)11-18-10-12-4-6-17-7-5-12;/h4-9,18H,10-11H2,1-3H3;1H
• InChIKey: ZDBPFMOQHLANIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-4-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine hydrochloride
• IUPAC传统名: (pyridin-4-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine hydrochloride
• 别名: Pyridin-4-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine hydrochloride

登记号

• MDL号: MFCD06801266
• PubChem SID: 160977385
• PubChem CID: 24746782

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1916175
• LogD (pH = 7.4): 0.5017293
• Log P: 1.5653815
• 摩尔折射率: 81.1513 cm^3
• 极化性: 31.780207 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 7
• 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