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

• ChemBase编号: 310998
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: n1ccc(CNCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccncc1
• InChI: InChI=1S/C15H18N2O/c1-18-15-4-2-13(3-5-15)6-11-17-12-14-7-9-16-10-8-14/h2-5,7-10,17H,6,11-12H2,1H3
• InChIKey: NTSMGPAILAKMOV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 331970-72-0
• MDL号: MFCD01135465

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0081828
• LogD (pH = 7.4): 0.067124635
• Log P: 2.1693852
• 摩尔折射率: 72.9799 cm^3
• 极化性: 28.533688 Å^3
• 极化表面积: 34.15 Å^2