[1-(3,4-dimethoxyphenyl)propyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 311892
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1c(ccc(c1OC)OC)C(NCc1cnccc1)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)NCc1cccnc1
• InChI: InChI=1S/C17H22N2O2/c1-4-15(19-12-13-6-5-9-18-11-13)14-7-8-16(20-2)17(10-14)21-3/h5-11,15,19H,4,12H2,1-3H3
• InChIKey: CHEYOVHGAFSPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,4-dimethoxyphenyl)propyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [1-(3,4-dimethoxyphenyl)propyl](pyridin-3-ylmethyl)amine
• 别名: 1-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)propan-1-amine

登记号

• CAS号: 497246-99-8
• MDL号: MFCD03298119

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2638277
• LogD (pH = 7.4): 1.33736
• Log P: 2.6621501
• 摩尔折射率: 83.6309 cm^3
• 极化性: 32.953674 Å^3
• 极化表面积: 43.38 Å^2