(3-methoxypropyl)({[4-(pyrrolidin-1-yl)phenyl]methyl})amine

• ChemBase编号: 122371
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: N1(c2ccc(cc2)CNCCCOC)CCCC1
• Canonical SMILES: COCCCNCc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C15H24N2O/c1-18-12-4-9-16-13-14-5-7-15(8-6-14)17-10-2-3-11-17/h5-8,16H,2-4,9-13H2,1H3
• InChIKey: CZMSQXADAFPXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methoxypropyl)({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• IUPAC传统名: (3-methoxypropyl)({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• 别名: 3-methoxy-N-(4-(pyrrolidin-1-yl)benzyl)propan-1-amine

登记号

• PubChem SID: 162216724
• PubChem CID: 16394894

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2035537
• LogD (pH = 7.4): -0.30706513
• Log P: 2.0584202
• 摩尔折射率: 77.1845 cm^3
• 极化性: 29.543926 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true