[2-(4-methoxyphenyl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 310862
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: n1cc(CNCCc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CCNCc1cccnc1
• InChI: InChI=1S/C15H18N2O/c1-18-15-6-4-13(5-7-15)8-10-17-12-14-3-2-9-16-11-14/h2-7,9,11,17H,8,10,12H2,1H3
• InChIKey: MOCOZJJPWANIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl](pyridin-3-ylmethyl)amine
• 别名: 2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine

登记号

• CAS号: 331970-95-7
• MDL号: MFCD01135875

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9935688
• LogD (pH = 7.4): 0.16019925
• Log P: 2.1693852
• 摩尔折射率: 72.9799 cm^3
• 极化性: 28.533949 Å^3
• 极化表面积: 34.15 Å^2