1-(2-{3-[1-(dimethylamino)ethyl]phenyl}-4-fluorophenyl)ethan-1-one

• ChemBase编号: 583817
• 分子式: C18H20FNO
• 平均质量: 285.3559032
• 单一同位素质量: 285.15289249
• SMILES: c1(c(ccc(c1)F)C(=O)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1cc(F)ccc1C(=O)C)C)C
• InChI: InChI=1S/C18H20FNO/c1-12(20(3)4)14-6-5-7-15(10-14)18-11-16(19)8-9-17(18)13(2)21/h5-12H,1-4H3
• InChIKey: YUKHJOVLGNSCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[1-(dimethylamino)ethyl]phenyl}-4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(2-{3-[1-(dimethylamino)ethyl]phenyl}-4-fluorophenyl)ethanone
• 别名: 1-{3'-[1-(dimethylamino)ethyl]-5-fluorobiphenyl-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.98325
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6776567
• LogD (pH = 7.4): 2.3926973
• Log P: 3.6787925
• 摩尔折射率: 84.7749 cm^3
• 极化性: 33.581654 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.54
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4