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

• ChemBase编号: 122374
• 分子式: C16H27N3
• 平均质量: 261.40568
• 单一同位素质量: 261.22049788
• SMILES: N1(c2ccc(cc2)CNCCCN(C)C)CCCC1
• Canonical SMILES: CN(CCCNCc1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C16H27N3/c1-18(2)11-5-10-17-14-15-6-8-16(9-7-15)19-12-3-4-13-19/h6-9,17H,3-5,10-14H2,1-2H3
• InChIKey: OLJAKKUICLEAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(dimethylamino)propyl]({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• IUPAC传统名: [3-(dimethylamino)propyl]({[4-(pyrrolidin-1-yl)phenyl]methyl})amine
• 别名: N1,N1-dimethyl-N3-(4-(pyrrolidin-1-yl)benzyl)propane-1,3-diamine

登记号

• PubChem SID: 162216727
• PubChem CID: 16394896

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6019578
• LogD (pH = 7.4): -1.1548101
• Log P: 2.1240401
• 摩尔折射率: 84.1601 cm^3
• 极化性: 32.252453 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true