{[4-(difluoromethoxy)phenyl]methyl}(pyridin-4-ylmethyl)amine

• ChemBase编号: 15653
• 分子式: C14H14F2N2O
• 平均质量: 264.2705664
• 单一同位素质量: 264.10741952
• SMILES: c1(ccc(cc1)CNCc1ccncc1)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CNCc1ccncc1)F
• InChI: InChI=1S/C14H14F2N2O/c15-14(16)19-13-3-1-11(2-4-13)9-18-10-12-5-7-17-8-6-12/h1-8,14,18H,9-10H2
• InChIKey: RVEFTIYSKRVNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}(pyridin-4-ylmethyl)amine
• 别名: 4-(Difluoromethoxy)benzyl]-(pyridin-4-ylmethyl)amine

登记号

• MDL号: MFCD06800564
• PubChem SID: 160978960
• PubChem CID: 23004709

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09277362
• LogD (pH = 7.4): 1.5267674
• Log P: 2.8074822
• 摩尔折射率: 68.2338 cm^3
• 极化性: 26.159206 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false