N-[(2,4,5-trimethoxyphenyl)methyl]cyclopentanamine

• ChemBase编号: 310991
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CNC1CCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CNC1CCCC1)OC
• InChI: InChI=1S/C15H23NO3/c1-17-13-9-15(19-3)14(18-2)8-11(13)10-16-12-6-4-5-7-12/h8-9,12,16H,4-7,10H2,1-3H3
• InChIKey: LYPZELGBTGNVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4,5-trimethoxyphenyl)methyl]cyclopentanamine
• IUPAC传统名: N-[(2,4,5-trimethoxyphenyl)methyl]cyclopentanamine
• 别名: N-(2,4,5-trimethoxybenzyl)cyclopentanamine

登记号

• CAS号: 499997-33-0
• MDL号: MFCD01469201

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6995652
• LogD (pH = 7.4): 0.61986774
• Log P: 2.4132826
• 摩尔折射率: 75.1088 cm^3
• 极化性: 29.72316 Å^3
• 极化表面积: 39.72 Å^2