[2-(3,5-difluorophenyl)ethyl](methyl)[2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 567874
• 分子式: C16H24F2N2O
• 平均质量: 298.3713664
• 单一同位素质量: 298.18566984
• SMILES: N1(C(CN(CCc2cc(cc(c2)F)F)C)C)CCOCC1
• Canonical SMILES: CN(CC(N1CCOCC1)C)CCc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H24F2N2O/c1-13(20-5-7-21-8-6-20)12-19(2)4-3-14-9-15(17)11-16(18)10-14/h9-11,13H,3-8,12H2,1-2H3
• InChIKey: JVVCHTNXZYVVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-difluorophenyl)ethyl](methyl)[2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: [2-(3,5-difluorophenyl)ethyl](methyl)[2-(morpholin-4-yl)propyl]amine
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-N-methyl-2-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57802254
• LogD (pH = 7.4): 0.96648604
• Log P: 2.7054267
• 摩尔折射率: 81.3009 cm^3
• 极化性: 31.012897 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -0.74
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6