[(2,4-difluorophenyl)(pyridin-3-yl)methyl](propyl)amine

• ChemBase编号: 272434
• 分子式: C15H16F2N2
• 平均质量: 262.2977464
• 单一同位素质量: 262.12815496
• SMILES: c1(c(cc(cc1)F)F)C(c1cnccc1)NCCC
• Canonical SMILES: CCCNC(c1ccc(cc1F)F)c1cccnc1
• InChI: InChI=1S/C15H16F2N2/c1-2-7-19-15(11-4-3-8-18-10-11)13-6-5-12(16)9-14(13)17/h3-6,8-10,15,19H,2,7H2,1H3
• InChIKey: NMAXXWGJCOZLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluorophenyl)(pyridin-3-yl)methyl](propyl)amine
• IUPAC传统名: [(2,4-difluorophenyl)(pyridin-3-yl)methyl](propyl)amine
• 别名: [(2,4-difluorophenyl)(pyridin-3-yl)methyl](propyl)amine

登记号

• MDL号: MFCD12474735
• PubChem SID: 164328344
• PubChem CID: 43496276

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79586786
• LogD (pH = 7.4): 2.5313478
• Log P: 3.2628965
• 摩尔折射率: 71.1373 cm^3
• 极化性: 27.218674 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.705

产品相关信息

• 纯度: 95%